3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-2-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C29H28ClF2N3O2S — CID 24953694

About 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-2-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-2-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 24953694) has the molecular formula C29H28ClF2N3O2S and a molecular weight of 556.08 g/mol. Its IUPAC name is 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-2-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-2-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 24953694
• Molecular Formula: C29H28ClF2N3O2S
• Molecular Weight: 556.08 g/mol
• Exact Mass: 555.16
• IUPAC Name: 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-2-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
• SMILES: CNC1CCC(N(Cc2cc(-c3ccccn3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
• InChI: InChI=1S/C29H28ClF2N3O2S/c1-33-19-7-9-20(10-8-19)35(29(36)28-26(30)25-21(31)11-12-22(32)27(25)38-28)16-18-15-17(6-13-24(18)37-2)23-5-3-4-14-34-23/h3-6,11-15,19-20,33H,7-10,16H2,1-2H3
• InChIKey: GMJTVYRZXITQHT-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.08
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-2-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 24953694) is 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-2-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-2-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3ccccn3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.

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

The InChIKey is GMJTVYRZXITQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N3O2S/c1-33-19-7-9-20(10-8-19)35(29(36)28-26(30)25-21(31)11-12-22(32)27(25)38-28)16-18-15-17(6-13-24(18)37-2)23-5-3-4-14-34-23/h3-6,11-15,19-20,33H,7-10,16H2,1-2H3.

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

3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-2-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 556.08 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-2-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24953694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).