N-[[5-(6-amino-3-pyridinyl)-2-(methoxymethyl)phenyl]methyl]-3-chloro-6-ethyl-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C32H36ClFN4O2S — CID 143670193

About N-[[5-(6-amino-3-pyridinyl)-2-(methoxymethyl)phenyl]methyl]-3-chloro-6-ethyl-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

N-[[5-(6-amino-3-pyridinyl)-2-(methoxymethyl)phenyl]methyl]-3-chloro-6-ethyl-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 143670193) has the molecular formula C32H36ClFN4O2S and a molecular weight of 595.18 g/mol. Its IUPAC name is N-[[5-(6-amino-3-pyridinyl)-2-(methoxymethyl)phenyl]methyl]-3-chloro-6-ethyl-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[5-(6-amino-3-pyridinyl)-2-(methoxymethyl)phenyl]methyl]-3-chloro-6-ethyl-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 143670193
• Molecular Formula: C32H36ClFN4O2S
• Molecular Weight: 595.18 g/mol
• Exact Mass: 594.22
• IUPAC Name: N-[[5-(6-amino-3-pyridinyl)-2-(methoxymethyl)phenyl]methyl]-3-chloro-6-ethyl-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
• SMILES: CCc1cc(F)c2c(Cl)c(C(=O)N(Cc3cc(-c4ccc(N)nc4)ccc3COC)C3CCC(NC)CC3)sc2c1
• InChI: InChI=1S/C32H36ClFN4O2S/c1-4-19-13-26(34)29-27(14-19)41-31(30(29)33)32(39)38(25-10-8-24(36-2)9-11-25)17-23-15-20(5-6-22(23)18-40-3)21-7-12-28(35)37-16-21/h5-7,12-16,24-25,36H,4,8-11,17-18H2,1-3H3,(H2,35,37)
• InChIKey: ZYMDOGZEGYCOTB-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 80.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.18
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[5-(6-amino-3-pyridinyl)-2-(methoxymethyl)phenyl]methyl]-3-chloro-6-ethyl-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[[5-(6-amino-3-pyridinyl)-2-(methoxymethyl)phenyl]methyl]-3-chloro-6-ethyl-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 143670193) is N-[[5-(6-amino-3-pyridinyl)-2-(methoxymethyl)phenyl]methyl]-3-chloro-6-ethyl-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[[5-(6-amino-3-pyridinyl)-2-(methoxymethyl)phenyl]methyl]-3-chloro-6-ethyl-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[[5-(6-amino-3-pyridinyl)-2-(methoxymethyl)phenyl]methyl]-3-chloro-6-ethyl-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CCc1cc(F)c2c(Cl)c(C(=O)N(Cc3cc(-c4ccc(N)nc4)ccc3COC)C3CCC(NC)CC3)sc2c1.

What is the InChIKey of N-[[5-(6-amino-3-pyridinyl)-2-(methoxymethyl)phenyl]methyl]-3-chloro-6-ethyl-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

The InChIKey is ZYMDOGZEGYCOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClFN4O2S/c1-4-19-13-26(34)29-27(14-19)41-31(30(29)33)32(39)38(25-10-8-24(36-2)9-11-25)17-23-15-20(5-6-22(23)18-40-3)21-7-12-28(35)37-16-21/h5-7,12-16,24-25,36H,4,8-11,17-18H2,1-3H3,(H2,35,37).

What are the key properties of N-[[5-(6-amino-3-pyridinyl)-2-(methoxymethyl)phenyl]methyl]-3-chloro-6-ethyl-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

N-[[5-(6-amino-3-pyridinyl)-2-(methoxymethyl)phenyl]methyl]-3-chloro-6-ethyl-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 595.18 g/mol, XLogP of 7.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(6-amino-3-pyridinyl)-2-(methoxymethyl)phenyl]methyl]-3-chloro-6-ethyl-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 143670193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).