3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide

C31H30Cl2F2N2O4S2 — CID 88947925

About 3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 88947925) has the molecular formula C31H30Cl2F2N2O4S2 and a molecular weight of 667.63 g/mol. Its IUPAC name is 3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 88947925
• Molecular Formula: C31H30Cl2F2N2O4S2
• Molecular Weight: 667.63 g/mol
• Exact Mass: 666.10
• IUPAC Name: 3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
• SMILES: COc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(N(C)Cl)CC1
• InChI: InChI=1S/C31H30Cl2F2N2O4S2/c1-36(33)21-7-9-22(10-8-21)37(31(38)30-28(32)27-24(34)13-14-25(35)29(27)42-30)17-20-16-19(6-15-26(20)41-2)18-4-11-23(12-5-18)43(3,39)40/h4-6,11-16,21-22H,7-10,17H2,1-3H3
• InChIKey: DFMZPZTYIFLQCN-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 66.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.63
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (CID 88947925) is 3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is COc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(N(C)Cl)CC1.

What is the InChIKey of 3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?

The InChIKey is DFMZPZTYIFLQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2F2N2O4S2/c1-36(33)21-7-9-22(10-8-21)37(31(38)30-28(32)27-24(34)13-14-25(35)29(27)42-30)17-20-16-19(6-15-26(20)41-2)18-4-11-23(12-5-18)43(3,39)40/h4-6,11-16,21-22H,7-10,17H2,1-3H3.

What are the key properties of 3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?

3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 667.63 g/mol, XLogP of 7.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 88947925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).