N-(4-chlorothiophen-3-yl)-3-cyclopropyl-1,1-dioxo-1,4-thiazepane-4-carboxamide

C13H17ClN2O3S2 — CID 167801733

IUPACN-(4-chlorothiophen-3-yl)-3-cyclopropyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESO=C(Nc1cscc1Cl)N1CCCS(=O)(=O)CC1C1CC1
InChIInChI=1S/C13H17ClN2O3S2/c14-10-6-20-7-11(10)15-13(17)16-4-1-5-21(18,19)8-12(16)9-2-3-9/h6-7,9,12H,1-5,8H2,(H,15,17)
InChIKeyNHQFAMMCHGXMHH-UHFFFAOYSA-N
MW348.88 g/mol
LogP2.83
Rot. Bonds2

About N-(4-chlorothiophen-3-yl)-3-cyclopropyl-1,1-dioxo-1,4-thiazepane-4-carboxamide

N-(4-chlorothiophen-3-yl)-3-cyclopropyl-1,1-dioxo-1,4-thiazepane-4-carboxamide (PubChem CID 167801733) has the molecular formula C13H17ClN2O3S2 and a molecular weight of 348.88 g/mol. Its IUPAC name is N-(4-chlorothiophen-3-yl)-3-cyclopropyl-1,1-dioxo-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-(4-chlorothiophen-3-yl)-3-cyclopropyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
PubChem CID167801733
Molecular FormulaC13H17ClN2O3S2
Molecular Weight348.88 g/mol
Exact Mass348.04
IUPAC NameN-(4-chlorothiophen-3-yl)-3-cyclopropyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESO=C(Nc1cscc1Cl)N1CCCS(=O)(=O)CC1C1CC1
InChIInChI=1S/C13H17ClN2O3S2/c14-10-6-20-7-11(10)15-13(17)16-4-1-5-21(18,19)8-12(16)9-2-3-9/h6-7,9,12H,1-5,8H2,(H,15,17)
InChIKeyNHQFAMMCHGXMHH-UHFFFAOYSA-N
XLogP2.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(4-chlorothiophen-3-yl)-3-cyclopropyl-1,1-dioxo-1,4-thiazepane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(3-fluoro-2-pyridinyl)ethanone
CID 136567201
(4aR,8aS)-N-(2,5-dichlorophenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 97061970
(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methanone
CID 136567193
(5S)-N-(2-chlorophenyl)-5-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 99799733
(5aS,9aR)-N-(1,3-thiazol-2-yl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxamide
CID 97255258
N-(2,5-dichlorophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 175373976
(2R)-N-(2,5-dichlorophenyl)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxamide
CID 97075950
3-cyclobutyl-N-(4-methoxycyclohexyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 128781794
(2R)-2-cyclobutyl-N-[4-(methoxymethyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 96999732
(4aR,7aS)-1-(cyclopropanecarbonyl)-N-(2-methylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70738270
(2S)-2-cyclopentyl-N-quinolin-8-ylpyrrolidine-1-carboxamide
CID 94652787
N-(thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 86807487

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorothiophen-3-yl)-3-cyclopropyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-(4-chlorothiophen-3-yl)-3-cyclopropyl-1,1-dioxo-1,4-thiazepane-4-carboxamide (CID 167801733) is N-(4-chlorothiophen-3-yl)-3-cyclopropyl-1,1-dioxo-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-(4-chlorothiophen-3-yl)-3-cyclopropyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-(4-chlorothiophen-3-yl)-3-cyclopropyl-1,1-dioxo-1,4-thiazepane-4-carboxamide is O=C(Nc1cscc1Cl)N1CCCS(=O)(=O)CC1C1CC1.
What is the InChIKey of N-(4-chlorothiophen-3-yl)-3-cyclopropyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The InChIKey is NHQFAMMCHGXMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S2/c14-10-6-20-7-11(10)15-13(17)16-4-1-5-21(18,19)8-12(16)9-2-3-9/h6-7,9,12H,1-5,8H2,(H,15,17).
What are the key properties of N-(4-chlorothiophen-3-yl)-3-cyclopropyl-1,1-dioxo-1,4-thiazepane-4-carboxamide?
N-(4-chlorothiophen-3-yl)-3-cyclopropyl-1,1-dioxo-1,4-thiazepane-4-carboxamide has a molecular weight of 348.88 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorothiophen-3-yl)-3-cyclopropyl-1,1-dioxo-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 167801733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).