5-[(3-chlorophenyl)methyl]-N-(2-cyanoethyl)-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C25H20ClN3O4S — CID 4131230

IUPAC5-[(3-chlorophenyl)methyl]-N-(2-cyanoethyl)-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN(CCC#N)C(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C25H20ClN3O4S/c1-28(13-5-12-27)24(30)18-10-11-23-21(15-18)29(16-17-6-4-7-19(26)14-17)25(31)20-8-2-3-9-22(20)34(23,32)33/h2-4,6-11,14-15H,5,13,16H2,1H3
InChIKeyQIEAVMNPEASMII-UHFFFAOYSA-N
MW493.97 g/mol
LogP4.32
Rot. Bonds5

About 5-[(3-chlorophenyl)methyl]-N-(2-cyanoethyl)-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-[(3-chlorophenyl)methyl]-N-(2-cyanoethyl)-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 4131230) has the molecular formula C25H20ClN3O4S and a molecular weight of 493.97 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-N-(2-cyanoethyl)-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-N-(2-cyanoethyl)-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID4131230
Molecular FormulaC25H20ClN3O4S
Molecular Weight493.97 g/mol
Exact Mass493.09
IUPAC Name5-[(3-chlorophenyl)methyl]-N-(2-cyanoethyl)-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN(CCC#N)C(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C25H20ClN3O4S/c1-28(13-5-12-27)24(30)18-10-11-23-21(15-18)29(16-17-6-4-7-19(26)14-17)25(31)20-8-2-3-9-22(20)34(23,32)33/h2-4,6-11,14-15H,5,13,16H2,1H3
InChIKeyQIEAVMNPEASMII-UHFFFAOYSA-N
XLogP4.32
TPSA98.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(azepan-1-ium-1-yl)propyl]-5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4296042
N-benzyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46255384
5-[(3-chlorophenyl)methyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 95712987
(11R)-N-(2-cyanoethyl)-5-[(4-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662952
ethyl 4-[[5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]piperidine-1-carboxylate
CID 46374051
5-[(3-chlorophenyl)methyl]-3-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
CID 98227806
N-butyl-5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861144
5-[(3-chlorophenyl)methyl]-N-[2-(methoxyamino)ethyl]-11-methylidene-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 144671207
5-benzyl-N-[3-[bis(2-methylpropyl)amino]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46255510
N-[2-(dibutylamino)ethyl]-5-[(3-methylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 53206956
5-benzyl-6,11,11-trioxo-N-[(1R)-1-phenylethyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663254
5-[(3-methylphenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 20861106

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-N-(2-cyanoethyl)-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-N-(2-cyanoethyl)-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 4131230) is 5-[(3-chlorophenyl)methyl]-N-(2-cyanoethyl)-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-N-(2-cyanoethyl)-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-N-(2-cyanoethyl)-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CN(CCC#N)C(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-N-(2-cyanoethyl)-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is QIEAVMNPEASMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O4S/c1-28(13-5-12-27)24(30)18-10-11-23-21(15-18)29(16-17-6-4-7-19(26)14-17)25(31)20-8-2-3-9-22(20)34(23,32)33/h2-4,6-11,14-15H,5,13,16H2,1H3.
What are the key properties of 5-[(3-chlorophenyl)methyl]-N-(2-cyanoethyl)-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
5-[(3-chlorophenyl)methyl]-N-(2-cyanoethyl)-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 493.97 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-N-(2-cyanoethyl)-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 4131230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).