2-[(2S)-4-(cyclopropylamino)-2-(3,4-dichlorophenyl)butyl]-1-oxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile

C27H25Cl2N3OS — CID 59979508

IUPAC2-[(2S)-4-(cyclopropylamino)-2-(3,4-dichlorophenyl)butyl]-1-oxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile
SMILESN#Cc1cc2ccccc2c2c1SCCN(C[C@@H](CCNC1CC1)c1ccc(Cl)c(Cl)c1)C2=O
InChIInChI=1S/C27H25Cl2N3OS/c28-23-8-5-17(14-24(23)29)19(9-10-31-21-6-7-21)16-32-11-12-34-26-20(15-30)13-18-3-1-2-4-22(18)25(26)27(32)33/h1-5,8,13-14,19,21,31H,6-7,9-12,16H2/t19-/m1/s1
InChIKeyPCKQNZVTKAOVOI-LJQANCHMSA-N
MW510.49 g/mol
LogP6.49
Rot. Bonds7

About 2-[(2S)-4-(cyclopropylamino)-2-(3,4-dichlorophenyl)butyl]-1-oxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile

2-[(2S)-4-(cyclopropylamino)-2-(3,4-dichlorophenyl)butyl]-1-oxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile (PubChem CID 59979508) has the molecular formula C27H25Cl2N3OS and a molecular weight of 510.49 g/mol. Its IUPAC name is 2-[(2S)-4-(cyclopropylamino)-2-(3,4-dichlorophenyl)butyl]-1-oxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile.

Molecular Properties

Compound Name2-[(2S)-4-(cyclopropylamino)-2-(3,4-dichlorophenyl)butyl]-1-oxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile
PubChem CID59979508
Molecular FormulaC27H25Cl2N3OS
Molecular Weight510.49 g/mol
Exact Mass509.11
IUPAC Name2-[(2S)-4-(cyclopropylamino)-2-(3,4-dichlorophenyl)butyl]-1-oxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile
SMILESN#Cc1cc2ccccc2c2c1SCCN(C[C@@H](CCNC1CC1)c1ccc(Cl)c(Cl)c1)C2=O
InChIInChI=1S/C27H25Cl2N3OS/c28-23-8-5-17(14-24(23)29)19(9-10-31-21-6-7-21)16-32-11-12-34-26-20(15-30)13-18-3-1-2-4-22(18)25(26)27(32)33/h1-5,8,13-14,19,21,31H,6-7,9-12,16H2/t19-/m1/s1
InChIKeyPCKQNZVTKAOVOI-LJQANCHMSA-N
XLogP6.49
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.49
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2S)-4-(cyclopropylamino)-2-(3,4-dichlorophenyl)butyl]-1-oxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile 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

(5S)-2-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-1,5-dioxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile
CID 69141730
2-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-1,5-dioxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile
CID 59979511
2-[(2S)-2-(3,4-dichlorophenyl)-4-[2-(2,2-dimethylhydrazinyl)ethyl-methylamino]butyl]-1,5-dioxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile
CID 142090523
15-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-9-methyl-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaen-16-one
CID 90126118
15-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-methylsulfinylphenyl)piperidin-1-yl]propyl]-16-oxo-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaene-9-carbonitrile
CID 10032321
3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 18372261
N-[4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-cyano-2-ethylnaphthalene-1-carboxamide
CID 22397026
methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-hydroxybutyl]amino]acetate
CID 58649594
1-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]-3-(3,4-dichlorophenyl)urea
CID 23567335
N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-hydroxynaphthalene-1-carboxamide
CID 23018608
4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid
CID 22397022
(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid
CID 20794246

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(cyclopropylamino)-2-(3,4-dichlorophenyl)butyl]-1-oxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile?
The IUPAC name of 2-[(2S)-4-(cyclopropylamino)-2-(3,4-dichlorophenyl)butyl]-1-oxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile (CID 59979508) is 2-[(2S)-4-(cyclopropylamino)-2-(3,4-dichlorophenyl)butyl]-1-oxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile.
What is the SMILES notation for 2-[(2S)-4-(cyclopropylamino)-2-(3,4-dichlorophenyl)butyl]-1-oxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile?
The canonical SMILES for 2-[(2S)-4-(cyclopropylamino)-2-(3,4-dichlorophenyl)butyl]-1-oxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile is N#Cc1cc2ccccc2c2c1SCCN(C[C@@H](CCNC1CC1)c1ccc(Cl)c(Cl)c1)C2=O.
What is the InChIKey of 2-[(2S)-4-(cyclopropylamino)-2-(3,4-dichlorophenyl)butyl]-1-oxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile?
The InChIKey is PCKQNZVTKAOVOI-LJQANCHMSA-N. The full InChI is InChI=1S/C27H25Cl2N3OS/c28-23-8-5-17(14-24(23)29)19(9-10-31-21-6-7-21)16-32-11-12-34-26-20(15-30)13-18-3-1-2-4-22(18)25(26)27(32)33/h1-5,8,13-14,19,21,31H,6-7,9-12,16H2/t19-/m1/s1.
What are the key properties of 2-[(2S)-4-(cyclopropylamino)-2-(3,4-dichlorophenyl)butyl]-1-oxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile?
2-[(2S)-4-(cyclopropylamino)-2-(3,4-dichlorophenyl)butyl]-1-oxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile has a molecular weight of 510.49 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-(cyclopropylamino)-2-(3,4-dichlorophenyl)butyl]-1-oxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile is sourced from PubChem (CID 59979508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).