dothiepin

CHEBI:36798 ·resolve ·ANTIVIRAL ·EXACT SEEDED

Machine-generated and unreviewed. Identity, structure and cross-references come straight from ChEBI's and CARD's own data; no curator has signed off on this record yet.

Classification

Strictly broader compounds or drug classes this molecule belongs to.

Label unavailable CHEBI:38924

Chemical structure

Computed structure properties
Molecular formula	C19H21NS
Charge	0
Average mass	295.451 Da
Monoisotopic mass	295.13947 Da
Source	ChEBI
InChIKey	PHTUQLWOUWZIMZ-UHFFFAOYSA-N

SMILES

[H]C(CCN(C)C)=C1c2ccccc2CSc2ccccc21

InChI

InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3

Also called

3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine (EXACT_SYNONYM)— chebi
3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethyl-1-propanamine (EXACT_SYNONYM)— chebi
N,N-dimethyldibenzo[b,e]thiepin-Δ11(6H),γ-propylamine (EXACT_SYNONYM)— chebi
dosulepin (EXACT_SYNONYM)— chebi

Cross-references

Identifiers for this same structure in other resources. An accession that lands on two different structures in this corpus is withheld from both rather than shown here, since it names at most one of them.

beilstein:1348850
cas:113-53-1
gmelin:2031643
lincs.smallmolecule:LSM-3221

Activity roles

Every antimicrobial role a source asserts for this compound — the unreduced evidence behind its antimicrobial_class.

anticoronaviral agent CHEBI:149553

Source concepts

Every upstream concept that resolved to this record. The merge is the product: this is what shows ChEBI and CARD are describing the same structure.

Upstream concepts merged into this record
Source	Native ID	Label	Minted CURIE	Version
CHEBI	`CHEBI:36798`	dothiepin	`antibioticmech:chebi-cde2006fad`	2026-08-30

Curation history

SEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Seeded from data/raw/ inventories (CHEBI)
RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Re-seeded from updated data/raw/ inventories
RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Re-seeded from updated data/raw/ inventories

Provenance

Seeded by scripts/seed_from_sources.py from the committed inventories in data/raw/. View the record (YAML).

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