5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one

C13H11NOS2 — CID 25208143

IUPAC5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one
SMILESO=C1CSC(c2cccs2)c2ccccc2N1
InChIInChI=1S/C13H11NOS2/c15-12-8-17-13(11-6-3-7-16-11)9-4-1-2-5-10(9)14-12/h1-7,13H,8H2,(H,14,15)
InChIKeyKDCGINBXCCZURL-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.52
Rot. Bonds1

About 5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one

5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one (PubChem CID 25208143) has the molecular formula C13H11NOS2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one.

Molecular Properties

Compound Name5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one
PubChem CID25208143
Molecular FormulaC13H11NOS2
Molecular Weight261.37 g/mol
Exact Mass261.03
IUPAC Name5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one
SMILESO=C1CSC(c2cccs2)c2ccccc2N1
InChIInChI=1S/C13H11NOS2/c15-12-8-17-13(11-6-3-7-16-11)9-4-1-2-5-10(9)14-12/h1-7,13H,8H2,(H,14,15)
InChIKeyKDCGINBXCCZURL-UHFFFAOYSA-N
XLogP3.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one 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

(4S)-4-thiophen-2-yl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135902577
3-methyl-1-pyrimidin-2-yl-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135655711
3-(2-bromophenyl)-4-thiophen-2-ylpiperidine-2,6-dione
CID 79454422
(4S)-1-(4-ethylphenyl)-3-methyl-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136871564
7-chloro-5-(2,3-dimethylphenyl)-1,5-dihydro-4,1-benzothiazepin-2-one
CID 11109930
3-thiophen-2-ylpyrrolidine-2,5-dione
CID 67512850
4-(2-methylphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060672
(5R)-5-thiophen-3-yl-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
CID 95390454
6-(2-iodophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3630606
(6R,9S)-6-(2-iodophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1265124
(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-thiophen-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426504
(6S,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140510

Frequently Asked Questions

What is the IUPAC name of 5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one?
The IUPAC name of 5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one (CID 25208143) is 5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one.
What is the SMILES notation for 5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one?
The canonical SMILES for 5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one is O=C1CSC(c2cccs2)c2ccccc2N1.
What is the InChIKey of 5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one?
The InChIKey is KDCGINBXCCZURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NOS2/c15-12-8-17-13(11-6-3-7-16-11)9-4-1-2-5-10(9)14-12/h1-7,13H,8H2,(H,14,15).
What are the key properties of 5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one?
5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one has a molecular weight of 261.37 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one is sourced from PubChem (CID 25208143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).