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

C26H25Cl2N3O2S — CID 59979511

IUPAC2-[(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](CN1CCS(=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-ASZMPQRDSA-N
MW514.48 g/mol
LogP5.32
Rot. Bonds6

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

2-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-1,5-dioxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile (PubChem CID 59979511) has the molecular formula C26H25Cl2N3O2S and a molecular weight of 514.48 g/mol. Its IUPAC name is 2-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-1,5-dioxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile.

Molecular Properties

Compound Name2-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-1,5-dioxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile
PubChem CID59979511
Molecular FormulaC26H25Cl2N3O2S
Molecular Weight514.48 g/mol
Exact Mass513.10
IUPAC Name2-[(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](CN1CCS(=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-ASZMPQRDSA-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

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Frequently Asked Questions

What is the IUPAC name of 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 2-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-1,5-dioxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile (CID 59979511) is 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 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 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](CN1CCS(=O)c2c(C#N)cc3ccccc3c2C1=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 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-ASZMPQRDSA-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 2-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-1,5-dioxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile?
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 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 59979511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).