8-(azepane-1-carbonyl)-3-chloro-11-methyl-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one

C25H25ClN2O2S2 — CID 45250024

IUPAC8-(azepane-1-carbonyl)-3-chloro-11-methyl-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one
SMILESCc1cc(=O)c(C(=O)N2CCCCCC2)c2n1-c1ccc(Cl)cc1SC(c1cccs1)C2
InChIInChI=1S/C25H25ClN2O2S2/c1-16-13-20(29)24(25(30)27-10-4-2-3-5-11-27)19-15-23(21-7-6-12-31-21)32-22-14-17(26)8-9-18(22)28(16)19/h6-9,12-14,23H,2-5,10-11,15H2,1H3
InChIKeyFSNASCJFBDQOTO-UHFFFAOYSA-N
MW485.07 g/mol
LogP6.27
Rot. Bonds2

About 8-(azepane-1-carbonyl)-3-chloro-11-methyl-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one

8-(azepane-1-carbonyl)-3-chloro-11-methyl-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one (PubChem CID 45250024) has the molecular formula C25H25ClN2O2S2 and a molecular weight of 485.07 g/mol. Its IUPAC name is 8-(azepane-1-carbonyl)-3-chloro-11-methyl-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one.

Molecular Properties

Compound Name8-(azepane-1-carbonyl)-3-chloro-11-methyl-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one
PubChem CID45250024
Molecular FormulaC25H25ClN2O2S2
Molecular Weight485.07 g/mol
Exact Mass484.10
IUPAC Name8-(azepane-1-carbonyl)-3-chloro-11-methyl-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one
SMILESCc1cc(=O)c(C(=O)N2CCCCCC2)c2n1-c1ccc(Cl)cc1SC(c1cccs1)C2
InChIInChI=1S/C25H25ClN2O2S2/c1-16-13-20(29)24(25(30)27-10-4-2-3-5-11-27)19-15-23(21-7-6-12-31-21)32-22-14-17(26)8-9-18(22)28(16)19/h6-9,12-14,23H,2-5,10-11,15H2,1H3
InChIKeyFSNASCJFBDQOTO-UHFFFAOYSA-N
XLogP6.27
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.07
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-(azepane-1-carbonyl)-3-chloro-11-methyl-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-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

3-chloro-11-methyl-N-(1,2-oxazol-3-ylmethyl)-9-oxo-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
CID 45211819
(6S)-3-chloro-6-(2-fluorophenyl)-11-methyl-8-(morpholine-4-carbonyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one
CID 26347557
(6R)-3-chloro-6-(2-fluorophenyl)-11-methyl-8-(morpholine-4-carbonyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one
CID 26347560
(6S)-3-chloro-11-methyl-6-(3-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid
CID 125170578
3-chloro-11-methyl-6-(3-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid
CID 118759543
3-chloro-N,11-dimethyl-6-(5-methylthiophen-2-yl)-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
CID 45184930
1-methyl-4-(piperidine-1-carbonyl)-5-thiophen-2-ylpyrrolidin-2-one
CID 75538102
(2-chloro-6-fluorophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632691
(6R)-6-(3,4-difluorophenyl)-11-methyl-9-oxo-N-(pyridin-2-ylmethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxamide
CID 42340972
N-[5-chloro-2-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 8868793
5-propanoyl-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 166632205
N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 51147954

Frequently Asked Questions

What is the IUPAC name of 8-(azepane-1-carbonyl)-3-chloro-11-methyl-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one?
The IUPAC name of 8-(azepane-1-carbonyl)-3-chloro-11-methyl-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one (CID 45250024) is 8-(azepane-1-carbonyl)-3-chloro-11-methyl-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one.
What is the SMILES notation for 8-(azepane-1-carbonyl)-3-chloro-11-methyl-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one?
The canonical SMILES for 8-(azepane-1-carbonyl)-3-chloro-11-methyl-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one is Cc1cc(=O)c(C(=O)N2CCCCCC2)c2n1-c1ccc(Cl)cc1SC(c1cccs1)C2.
What is the InChIKey of 8-(azepane-1-carbonyl)-3-chloro-11-methyl-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one?
The InChIKey is FSNASCJFBDQOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O2S2/c1-16-13-20(29)24(25(30)27-10-4-2-3-5-11-27)19-15-23(21-7-6-12-31-21)32-22-14-17(26)8-9-18(22)28(16)19/h6-9,12-14,23H,2-5,10-11,15H2,1H3.
What are the key properties of 8-(azepane-1-carbonyl)-3-chloro-11-methyl-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one?
8-(azepane-1-carbonyl)-3-chloro-11-methyl-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one has a molecular weight of 485.07 g/mol, XLogP of 6.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepane-1-carbonyl)-3-chloro-11-methyl-6-thiophen-2-yl-6,7-dihydropyrido[2,1-d][1,5]benzothiazepin-9-one is sourced from PubChem (CID 45250024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).