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

C31H33Cl2N3O3S — CID 140524236

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

N-[[5-(4-carbamoylphenyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride (PubChem CID 140524236) has the molecular formula C31H33Cl2N3O3S and a molecular weight of 598.60 g/mol. Its IUPAC name is N-[[5-(4-carbamoylphenyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[[5-(4-carbamoylphenyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride
• PubChem CID: 140524236
• Molecular Formula: C31H33Cl2N3O3S
• Molecular Weight: 598.60 g/mol
• Exact Mass: 597.16
• IUPAC Name: N-[[5-(4-carbamoylphenyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride
• SMILES: CNC1CCC(N(Cc2cc(-c3ccc(C(N)=O)cc3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1.Cl
• InChI: InChI=1S/C31H32ClN3O3S.ClH/c1-34-23-12-14-24(15-13-23)35(31(37)29-28(32)25-5-3-4-6-27(25)39-29)18-22-17-21(11-16-26(22)38-2)19-7-9-20(10-8-19)30(33)36;/h3-11,16-17,23-24,34H,12-15,18H2,1-2H3,(H2,33,36);1H
• InChIKey: VWWAECHMTMPSHI-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 84.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.60
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[[5-(4-carbamoylphenyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride (CID 140524236) is N-[[5-(4-carbamoylphenyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride.

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

The canonical SMILES for N-[[5-(4-carbamoylphenyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride is CNC1CCC(N(Cc2cc(-c3ccc(C(N)=O)cc3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1.Cl.

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

The InChIKey is VWWAECHMTMPSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O3S.ClH/c1-34-23-12-14-24(15-13-23)35(31(37)29-28(32)25-5-3-4-6-27(25)39-29)18-22-17-21(11-16-26(22)38-2)19-7-9-20(10-8-19)30(33)36;/h3-11,16-17,23-24,34H,12-15,18H2,1-2H3,(H2,33,36);1H.

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

N-[[5-(4-carbamoylphenyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride has a molecular weight of 598.60 g/mol, XLogP of 6.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(4-carbamoylphenyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 140524236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).