3-chloro-N-[[5-[4-(2,2-difluoropropanoyl)phenyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-7-fluoro-4-methyl-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

C129H130Cl4F8N10O9S4 — CID 161484816

About 3-chloro-N-[[5-[4-(2,2-difluoropropanoyl)phenyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-7-fluoro-4-methyl-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

3-chloro-N-[[5-[4-(2,2-difluoropropanoyl)phenyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-7-fluoro-4-methyl-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 161484816) has the molecular formula C129H130Cl4F8N10O9S4 and a molecular weight of 2386.58 g/mol. Its IUPAC name is 3-chloro-N-[[5-[4-(2,2-difluoropropanoyl)phenyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-7-fluoro-4-methyl-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.

Molecular Properties

• Compound Name: 3-chloro-N-[[5-[4-(2,2-difluoropropanoyl)phenyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-7-fluoro-4-methyl-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: 161484816
• Molecular Formula: C129H130Cl4F8N10O9S4
• Molecular Weight: 2386.58 g/mol
• Exact Mass: 2382.75
• IUPAC Name: 3-chloro-N-[[5-[4-(2,2-difluoropropanoyl)phenyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-7-fluoro-4-methyl-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
• SMILES: C#Cc1ccc(-c2ccc(OC)c(CN(C(=O)c3sc4c(F)ccc(F)c4c3Cl)C3CCC(NC)CC3)c2)cc1.CNC1CCC(N(Cc2cc(-c3cc(C)nc(C)c3)ccc2OC)C(=O)c2sc3c(F)ccc(C)c3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3cc(C)nc(C)c3)ccc2OC)C(=O)c2sc3c(F)ccc(C)c3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3ccc(C(=O)C(C)(F)F)cc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
• InChI: InChI=1S/C33H31ClF4N2O3S.C32H29ClF2N2O2S.2C32H35ClFN3O2S/c1-33(37,38)31(41)19-6-4-18(5-7-19)20-8-15-26(43-3)21(16-20)17-40(23-11-9-22(39-2)10-12-23)32(42)30-28(34)27-24(35)13-14-25(36)29(27)44-30;1-4-19-5-7-20(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;2*1-18-6-12-26(34)30-28(18)29(33)31(40-30)32(38)37(25-10-8-24(35-4)9-11-25)17-23-16-21(7-13-27(23)39-5)22-14-19(2)36-20(3)15-22/h4-8,13-16,22-23,39H,9-12,17H2,1-3H3;1,5-9,14-17,23-24,36H,10-13,18H2,2-3H3;2*6-7,12-16,24-25,35H,8-11,17H2,1-5H3
• InChIKey: WEVLWGVSMHEVIY-UHFFFAOYSA-N
• XLogP: 31.91
• TPSA: 209.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2386.58
LogP ≤ 5	31.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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-(2,2-difluoropropanoyl)phenyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-7-fluoro-4-methyl-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?

The IUPAC name of 3-chloro-N-[[5-[4-(2,2-difluoropropanoyl)phenyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-7-fluoro-4-methyl-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 (CID 161484816) is 3-chloro-N-[[5-[4-(2,2-difluoropropanoyl)phenyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-7-fluoro-4-methyl-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.

What is the SMILES notation for 3-chloro-N-[[5-[4-(2,2-difluoropropanoyl)phenyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-7-fluoro-4-methyl-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?

The canonical SMILES for 3-chloro-N-[[5-[4-(2,2-difluoropropanoyl)phenyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-7-fluoro-4-methyl-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 is C#Cc1ccc(-c2ccc(OC)c(CN(C(=O)c3sc4c(F)ccc(F)c4c3Cl)C3CCC(NC)CC3)c2)cc1.CNC1CCC(N(Cc2cc(-c3cc(C)nc(C)c3)ccc2OC)C(=O)c2sc3c(F)ccc(C)c3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3cc(C)nc(C)c3)ccc2OC)C(=O)c2sc3c(F)ccc(C)c3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3ccc(C(=O)C(C)(F)F)cc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.

What is the InChIKey of 3-chloro-N-[[5-[4-(2,2-difluoropropanoyl)phenyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-7-fluoro-4-methyl-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?

The InChIKey is WEVLWGVSMHEVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF4N2O3S.C32H29ClF2N2O2S.2C32H35ClFN3O2S/c1-33(37,38)31(41)19-6-4-18(5-7-19)20-8-15-26(43-3)21(16-20)17-40(23-11-9-22(39-2)10-12-23)32(42)30-28(34)27-24(35)13-14-25(36)29(27)44-30;1-4-19-5-7-20(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;2*1-18-6-12-26(34)30-28(18)29(33)31(40-30)32(38)37(25-10-8-24(35-4)9-11-25)17-23-16-21(7-13-27(23)39-5)22-14-19(2)36-20(3)15-22/h4-8,13-16,22-23,39H,9-12,17H2,1-3H3;1,5-9,14-17,23-24,36H,10-13,18H2,2-3H3;2*6-7,12-16,24-25,35H,8-11,17H2,1-5H3.

What are the key properties of 3-chloro-N-[[5-[4-(2,2-difluoropropanoyl)phenyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-7-fluoro-4-methyl-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?

3-chloro-N-[[5-[4-(2,2-difluoropropanoyl)phenyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-7-fluoro-4-methyl-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 2386.58 g/mol, XLogP of 31.91, 30 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[5-[4-(2,2-difluoropropanoyl)phenyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-7-fluoro-4-methyl-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 is sourced from PubChem (CID 161484816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).