3-chloro-N-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride

C31H29Cl2F2N3O2S — CID 140524239

About 3-chloro-N-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride

3-chloro-N-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride (PubChem CID 140524239) has the molecular formula C31H29Cl2F2N3O2S and a molecular weight of 616.56 g/mol. Its IUPAC name is 3-chloro-N-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 3-chloro-N-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride
• PubChem CID: 140524239
• Molecular Formula: C31H29Cl2F2N3O2S
• Molecular Weight: 616.56 g/mol
• Exact Mass: 615.13
• IUPAC Name: 3-chloro-N-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride
• SMILES: CNC1CCC(N(Cc2cc(-c3cccc(C#N)c3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.Cl
• InChI: InChI=1S/C31H28ClF2N3O2S.ClH/c1-36-22-7-9-23(10-8-22)37(31(38)30-28(32)27-24(33)11-12-25(34)29(27)40-30)17-21-15-20(6-13-26(21)39-2)19-5-3-4-18(14-19)16-35;/h3-6,11-15,22-23,36H,7-10,17H2,1-2H3;1H
• InChIKey: XQCJGOSIICEFPU-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 65.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.56
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride?

The IUPAC name of 3-chloro-N-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride (CID 140524239) is 3-chloro-N-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride.

What is the SMILES notation for 3-chloro-N-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride?

The canonical SMILES for 3-chloro-N-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride is CNC1CCC(N(Cc2cc(-c3cccc(C#N)c3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.Cl.

What is the InChIKey of 3-chloro-N-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride?

The InChIKey is XQCJGOSIICEFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF2N3O2S.ClH/c1-36-22-7-9-23(10-8-22)37(31(38)30-28(32)27-24(33)11-12-25(34)29(27)40-30)17-21-15-20(6-13-26(21)39-2)19-5-3-4-18(14-19)16-35;/h3-6,11-15,22-23,36H,7-10,17H2,1-2H3;1H.

What are the key properties of 3-chloro-N-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride?

3-chloro-N-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride has a molecular weight of 616.56 g/mol, XLogP of 7.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 140524239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).