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

C32H29ClF2N2O2S — CID 88947935

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

3-chloro-N-[[5-(4-ethynylphenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 88947935) has the molecular formula C32H29ClF2N2O2S and a molecular weight of 579.11 g/mol. Its IUPAC name is 3-chloro-N-[[5-(4-ethynylphenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[[5-(4-ethynylphenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 88947935
• Molecular Formula: C32H29ClF2N2O2S
• Molecular Weight: 579.11 g/mol
• Exact Mass: 578.16
• IUPAC Name: 3-chloro-N-[[5-(4-ethynylphenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
• SMILES: C#Cc1ccc(-c2ccc(OC)c(CN(C(=O)c3sc4c(F)ccc(F)c4c3Cl)C3CCC(NC)CC3)c2)cc1
• InChI: InChI=1S/C32H29ClF2N2O2S/c1-4-19-5-7-20(8-6-19)21-9-16-27(39-3)22(17-21)18-37(24-12-10-23(36-2)11-13-24)32(38)31-29(33)28-25(34)14-15-26(35)30(28)40-31/h1,5-9,14-17,23-24,36H,10-13,18H2,2-3H3
• InChIKey: CPKVMUQZPUHAOZ-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.11
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-[[5-(4-ethynylphenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 88947935) is 3-chloro-N-[[5-(4-ethynylphenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for 3-chloro-N-[[5-(4-ethynylphenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is C#Cc1ccc(-c2ccc(OC)c(CN(C(=O)c3sc4c(F)ccc(F)c4c3Cl)C3CCC(NC)CC3)c2)cc1.

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

The InChIKey is CPKVMUQZPUHAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF2N2O2S/c1-4-19-5-7-20(8-6-19)21-9-16-27(39-3)22(17-21)18-37(24-12-10-23(36-2)11-13-24)32(38)31-29(33)28-25(34)14-15-26(35)30(28)40-31/h1,5-9,14-17,23-24,36H,10-13,18H2,2-3H3.

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

3-chloro-N-[[5-(4-ethynylphenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 579.11 g/mol, XLogP of 7.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[5-(4-ethynylphenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 88947935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).