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

C32H31ClF2N2O6S2 — CID 69232508

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

[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-methylcarbamic acid (PubChem CID 69232508) has the molecular formula C32H31ClF2N2O6S2 and a molecular weight of 677.19 g/mol. Its IUPAC name is [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-methylcarbamic acid
• PubChem CID: 69232508
• Molecular Formula: C32H31ClF2N2O6S2
• Molecular Weight: 677.19 g/mol
• Exact Mass: 676.13
• IUPAC Name: [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-methylcarbamic acid
• SMILES: COc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(N(C)C(=O)O)CC1
• InChI: InChI=1S/C32H31ClF2N2O6S2/c1-36(32(39)40)21-7-9-22(10-8-21)37(31(38)30-28(33)27-24(34)13-14-25(35)29(27)44-30)17-20-16-19(6-15-26(20)43-2)18-4-11-23(12-5-18)45(3,41)42/h4-6,11-16,21-22H,7-10,17H2,1-3H3,(H,39,40)
• InChIKey: PSGNTMXQQVIHQF-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.19
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-methylcarbamic acid (CID 69232508) is [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-methylcarbamic acid.

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

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

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

The InChIKey is PSGNTMXQQVIHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF2N2O6S2/c1-36(32(39)40)21-7-9-22(10-8-21)37(31(38)30-28(33)27-24(34)13-14-25(35)29(27)44-30)17-20-16-19(6-15-26(20)43-2)18-4-11-23(12-5-18)45(3,41)42/h4-6,11-16,21-22H,7-10,17H2,1-3H3,(H,39,40).

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

[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-methylcarbamic acid has a molecular weight of 677.19 g/mol, XLogP of 7.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-methylcarbamic acid is sourced from PubChem (CID 69232508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).