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

C29H33Cl2N5O2S — CID 142090523

IUPAC2-[(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
SMILESCN(CCNN(C)C)CC[C@H](CN1CCS(=O)c2c(C#N)cc3ccccc3c2C1=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H33Cl2N5O2S/c1-34(2)33-11-13-35(3)12-10-22(20-8-9-25(30)26(31)17-20)19-36-14-15-39(38)28-23(18-32)16-21-6-4-5-7-24(21)27(28)29(36)37/h4-9,16-17,22,33H,10-15,19H2,1-3H3/t22-,39?/m1/s1
InChIKeyWUAVCQZZUHMRPY-DJHKVZLPSA-N
MW586.59 g/mol
LogP4.75
Rot. Bonds10

About 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

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 (PubChem CID 142090523) has the molecular formula C29H33Cl2N5O2S and a molecular weight of 586.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID142090523
Molecular FormulaC29H33Cl2N5O2S
Molecular Weight586.59 g/mol
Exact Mass585.17
IUPAC Name2-[(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
SMILESCN(CCNN(C)C)CC[C@H](CN1CCS(=O)c2c(C#N)cc3ccccc3c2C1=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H33Cl2N5O2S/c1-34(2)33-11-13-35(3)12-10-22(20-8-9-25(30)26(31)17-20)19-36-14-15-39(38)28-23(18-32)16-21-6-4-5-7-24(21)27(28)29(36)37/h4-9,16-17,22,33H,10-15,19H2,1-3H3/t22-,39?/m1/s1
InChIKeyWUAVCQZZUHMRPY-DJHKVZLPSA-N
XLogP4.75
TPSA79.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.59
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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)-4-(cyclopropylamino)-2-(3,4-dichlorophenyl)butyl]-1-oxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile
CID 59979508
N-[4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-cyano-2-ethylnaphthalene-1-carboxamide
CID 22397026
4-[[[4-(3,4-dichlorophenyl)-1-methylpiperidin-4-yl]methyl-methylamino]methyl]-3-ethylnaphthalene-2-carbonitrile
CID 69337772
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-[(3-cyano-2-ethylnaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)non-5-enyl]amino]propanoic acid
CID 68883160
3-cyano-N-[2-(3,4-dichlorophenyl)-4,4-dimethoxybutyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 23018715
methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-hydroxybutyl]amino]acetate
CID 58649594
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
(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)-2-(3,4-dichlorophenyl)-4-[2-(2,2-dimethylhydrazinyl)ethyl-methylamino]butyl]-1,5-dioxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCNN(C)C)CC[C@H](CN1CCS(=O)c2c(C#N)cc3ccccc3c2C1=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is WUAVCQZZUHMRPY-DJHKVZLPSA-N. The full InChI is InChI=1S/C29H33Cl2N5O2S/c1-34(2)33-11-13-35(3)12-10-22(20-8-9-25(30)26(31)17-20)19-36-14-15-39(38)28-23(18-32)16-21-6-4-5-7-24(21)27(28)29(36)37/h4-9,16-17,22,33H,10-15,19H2,1-3H3/t22-,39?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 586.59 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142090523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).