(5S)-2-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-1,5-dioxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile

C26H25Cl2N3O2S — CID 69141730

IUPAC(5S)-2-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-1,5-dioxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile
SMILESCN(C)CC[C@H](CN1CC[S@](=O)c2c(C#N)cc3ccccc3c2C1=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H25Cl2N3O2S/c1-30(2)10-9-19(17-7-8-22(27)23(28)14-17)16-31-11-12-34(33)25-20(15-29)13-18-5-3-4-6-21(18)24(25)26(31)32/h3-8,13-14,19H,9-12,16H2,1-2H3/t19-,34+/m1/s1
InChIKeyGJFRWSXITPEGGS-XRSWDHFMSA-N
MW514.48 g/mol
LogP5.32
Rot. Bonds6

About (5S)-2-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-1,5-dioxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile

(5S)-2-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-1,5-dioxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile (PubChem CID 69141730) has the molecular formula C26H25Cl2N3O2S and a molecular weight of 514.48 g/mol. Its IUPAC name is (5S)-2-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-1,5-dioxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile.

Molecular Properties

Compound Name(5S)-2-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-1,5-dioxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile
PubChem CID69141730
Molecular FormulaC26H25Cl2N3O2S
Molecular Weight514.48 g/mol
Exact Mass513.10
IUPAC Name(5S)-2-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-1,5-dioxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile
SMILESCN(C)CC[C@H](CN1CC[S@](=O)c2c(C#N)cc3ccccc3c2C1=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H25Cl2N3O2S/c1-30(2)10-9-19(17-7-8-22(27)23(28)14-17)16-31-11-12-34(33)25-20(15-29)13-18-5-3-4-6-21(18)24(25)26(31)32/h3-8,13-14,19H,9-12,16H2,1-2H3/t19-,34+/m1/s1
InChIKeyGJFRWSXITPEGGS-XRSWDHFMSA-N
XLogP5.32
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.48
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S)-2-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-1,5-dioxo-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

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
2-[(2S)-4-(cyclopropylamino)-2-(3,4-dichlorophenyl)butyl]-1-oxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile
CID 59979508
2-(3,4-dichlorophenyl)-4-(dimethylamino)butanenitrile
CID 82089128
N-(3-aminopropyl)-N-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]naphthalene-1-carboxamide
CID 58649635
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
3-cyano-N-[2-(3,4-dichlorophenyl)-4,4-dimethoxybutyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 23018715
N-[4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-cyano-2-ethylnaphthalene-1-carboxamide
CID 22397026
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
4-[[[4-(3,4-dichlorophenyl)-1-methylpiperidin-4-yl]methyl-methylamino]methyl]-3-ethylnaphthalene-2-carbonitrile
CID 69337772
3-[(3-cyano-2-ethylnaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)non-5-enyl]amino]propanoic acid
CID 68883160

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-1,5-dioxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile?
The IUPAC name of (5S)-2-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-1,5-dioxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile (CID 69141730) is (5S)-2-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-1,5-dioxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile.
What is the SMILES notation for (5S)-2-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-1,5-dioxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile?
The canonical SMILES for (5S)-2-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-1,5-dioxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile is CN(C)CC[C@H](CN1CC[S@](=O)c2c(C#N)cc3ccccc3c2C1=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (5S)-2-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-1,5-dioxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile?
The InChIKey is GJFRWSXITPEGGS-XRSWDHFMSA-N. The full InChI is InChI=1S/C26H25Cl2N3O2S/c1-30(2)10-9-19(17-7-8-22(27)23(28)14-17)16-31-11-12-34(33)25-20(15-29)13-18-5-3-4-6-21(18)24(25)26(31)32/h3-8,13-14,19H,9-12,16H2,1-2H3/t19-,34+/m1/s1.
What are the key properties of (5S)-2-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-1,5-dioxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile?
(5S)-2-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-1,5-dioxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile has a molecular weight of 514.48 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-1,5-dioxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile is sourced from PubChem (CID 69141730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).