[4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl-(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid

C34H36ClN3O5S — CID 69232963

About [4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl-(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid

[4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl-(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid (PubChem CID 69232963) has the molecular formula C34H36ClN3O5S and a molecular weight of 634.20 g/mol. Its IUPAC name is [4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl-(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid.

Molecular Properties

• Compound Name: [4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl-(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid
• PubChem CID: 69232963
• Molecular Formula: C34H36ClN3O5S
• Molecular Weight: 634.20 g/mol
• Exact Mass: 633.21
• IUPAC Name: [4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl-(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid
• SMILES: COc1ccc(-c2ccc(N(C)C(C)=O)cc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(CNC(=O)O)CC1
• InChI: InChI=1S/C34H36ClN3O5S/c1-21(39)37(2)26-15-10-23(11-16-26)24-12-17-29(43-3)25(18-24)20-38(27-13-8-22(9-14-27)19-36-34(41)42)33(40)32-31(35)28-6-4-5-7-30(28)44-32/h4-7,10-12,15-18,22,27,36H,8-9,13-14,19-20H2,1-3H3,(H,41,42)
• InChIKey: HUXULCKPUSNCSO-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.20
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl-(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid?

The IUPAC name of [4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl-(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid (CID 69232963) is [4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl-(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid.

What is the SMILES notation for [4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl-(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid?

The canonical SMILES for [4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl-(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid is COc1ccc(-c2ccc(N(C)C(C)=O)cc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(CNC(=O)O)CC1.

What is the InChIKey of [4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl-(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid?

The InChIKey is HUXULCKPUSNCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClN3O5S/c1-21(39)37(2)26-15-10-23(11-16-26)24-12-17-29(43-3)25(18-24)20-38(27-13-8-22(9-14-27)19-36-34(41)42)33(40)32-31(35)28-6-4-5-7-30(28)44-32/h4-7,10-12,15-18,22,27,36H,8-9,13-14,19-20H2,1-3H3,(H,41,42).

What are the key properties of [4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl-(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid?

[4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl-(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid has a molecular weight of 634.20 g/mol, XLogP of 7.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl-(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid is sourced from PubChem (CID 69232963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).