N-[[5-(2-amino-4-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C30H31ClF2N4O2S — CID 24985670

About N-[[5-(2-amino-4-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

N-[[5-(2-amino-4-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 24985670) has the molecular formula C30H31ClF2N4O2S and a molecular weight of 585.12 g/mol. Its IUPAC name is N-[[5-(2-amino-4-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[5-(2-amino-4-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 24985670
• Molecular Formula: C30H31ClF2N4O2S
• Molecular Weight: 585.12 g/mol
• Exact Mass: 584.18
• IUPAC Name: N-[[5-(2-amino-4-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
• SMILES: CCOc1ccc(-c2ccnc(N)c2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(NC)CC1
• InChI: InChI=1S/C30H31ClF2N4O2S/c1-3-39-24-11-4-17(18-12-13-36-25(34)15-18)14-19(24)16-37(21-7-5-20(35-2)6-8-21)30(38)29-27(31)26-22(32)9-10-23(33)28(26)40-29/h4,9-15,20-21,35H,3,5-8,16H2,1-2H3,(H2,34,36)
• InChIKey: OGPGWSWBHZQBIK-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 80.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.12
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[5-(2-amino-4-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 24985670) is N-[[5-(2-amino-4-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for N-[[5-(2-amino-4-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CCOc1ccc(-c2ccnc(N)c2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(NC)CC1.

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

The InChIKey is OGPGWSWBHZQBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF2N4O2S/c1-3-39-24-11-4-17(18-12-13-36-25(34)15-18)14-19(24)16-37(21-7-5-20(35-2)6-8-21)30(38)29-27(31)26-22(32)9-10-23(33)28(26)40-29/h4,9-15,20-21,35H,3,5-8,16H2,1-2H3,(H2,34,36).

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

N-[[5-(2-amino-4-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 585.12 g/mol, XLogP of 7.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(2-amino-4-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24985670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).