N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C95H97Cl3F6N8O8S4 — CID 158363036

About N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 158363036) has the molecular formula C95H97Cl3F6N8O8S4 and a molecular weight of 1827.48 g/mol. Its IUPAC name is N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 158363036
• Molecular Formula: C95H97Cl3F6N8O8S4
• Molecular Weight: 1827.48 g/mol
• Exact Mass: 1824.53
• IUPAC Name: N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
• SMILES: C=S(C)(=O)c1ccc(-c2ccc(OC)c(CN(C(=O)c3sc4c(F)ccc(F)c4c3Cl)C3CCC(NC)CC3)c2)cc1.CNC1CCC(N(Cc2cc(-c3ccc(C)nc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3ccc(N(C)C(C)=O)cc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
• InChI: InChI=1S/C33H34ClF2N3O3S.C32H33ClF2N2O3S2.C30H30ClF2N3O2S/c1-19(40)38(3)24-10-5-20(6-11-24)21-7-16-28(42-4)22(17-21)18-39(25-12-8-23(37-2)9-13-25)33(41)32-30(34)29-26(35)14-15-27(36)31(29)43-32;1-36-22-8-10-23(11-9-22)37(32(38)31-29(33)28-25(34)14-15-26(35)30(28)41-31)18-21-17-20(7-16-27(21)40-2)19-5-12-24(13-6-19)42(3,4)39;1-17-4-5-19(15-35-17)18-6-13-25(38-3)20(14-18)16-36(22-9-7-21(34-2)8-10-22)30(37)29-27(31)26-23(32)11-12-24(33)28(26)39-29/h5-7,10-11,14-17,23,25,37H,8-9,12-13,18H2,1-4H3;5-7,12-17,22-23,36H,3,8-11,18H2,1-2,4H3;4-6,11-15,21-22,34H,7-10,16H2,1-3H3
• InChIKey: GTRTUWLAXQKYDR-UHFFFAOYSA-N
• XLogP: 22.44
• TPSA: 174.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1827.48
LogP ≤ 5	22.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 158363036) is N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is C=S(C)(=O)c1ccc(-c2ccc(OC)c(CN(C(=O)c3sc4c(F)ccc(F)c4c3Cl)C3CCC(NC)CC3)c2)cc1.CNC1CCC(N(Cc2cc(-c3ccc(C)nc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3ccc(N(C)C(C)=O)cc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.

What is the InChIKey of N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

The InChIKey is GTRTUWLAXQKYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClF2N3O3S.C32H33ClF2N2O3S2.C30H30ClF2N3O2S/c1-19(40)38(3)24-10-5-20(6-11-24)21-7-16-28(42-4)22(17-21)18-39(25-12-8-23(37-2)9-13-25)33(41)32-30(34)29-26(35)14-15-27(36)31(29)43-32;1-36-22-8-10-23(11-9-22)37(32(38)31-29(33)28-25(34)14-15-26(35)30(28)41-31)18-21-17-20(7-16-27(21)40-2)19-5-12-24(13-6-19)42(3,4)39;1-17-4-5-19(15-35-17)18-6-13-25(38-3)20(14-18)16-36(22-9-7-21(34-2)8-10-22)30(37)29-27(31)26-23(32)11-12-24(33)28(26)39-29/h5-7,10-11,14-17,23,25,37H,8-9,12-13,18H2,1-4H3;5-7,12-17,22-23,36H,3,8-11,18H2,1-2,4H3;4-6,11-15,21-22,34H,7-10,16H2,1-3H3.

What are the key properties of N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 1827.48 g/mol, XLogP of 22.44, 23 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 158363036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).