N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-7-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C126H139Cl4FN14O9S4 — CID 157051285

IUPACN-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-7-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(-c2ccc(N(C)C)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1.CNC1CCC(N(Cc2cc(-c3ccc(C)nc3)ccc2OC)C(=O)c2sc3c(C)cccc3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3ccc(N(C)C)nc3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3ccnc(C(C)=O)c3)ccc2OC)C(=O)c2sc3c(F)ccc(C)c3c2Cl)CC1
InChIInChI=1S/C32H33ClFN3O3S.C32H37ClN4O2S.C31H35ClN4O2S.C31H34ClN3O2S/c1-18-5-11-25(34)30-28(18)29(33)31(41-30)32(39)37(24-9-7-23(35-3)8-10-24)17-22-15-20(6-12-27(22)40-4)21-13-14-36-26(16-21)19(2)38;1-5-39-27-16-10-21(22-11-17-29(35-19-22)36(3)4)18-23(27)20-37(25-14-12-24(34-2)13-15-25)32(38)31-30(33)26-8-6-7-9-28(26)40-31;1-33-23-11-13-24(14-12-23)36(31(37)30-29(32)25-7-5-6-8-27(25)39-30)19-22-17-20(9-15-26(22)38-4)21-10-16-28(34-18-21)35(2)3;1-19-6-5-7-26-28(32)30(38-29(19)26)31(36)35(25-13-11-24(33-3)12-14-25)18-23-16-21(10-15-27(23)37-4)22-9-8-20(2)34-17-22/h5-6,11-16,23-24,35H,7-10,17H2,1-4H3;6-11,16-19,24-25,34H,5,12-15,20H2,1-4H3;5-10,15-18,23-24,33H,11-14,19H2,1-4H3;5-10,15-17,24-25,33H,11-14,18H2,1-4H3
InChIKeyAAFURELYXJSBQJ-UHFFFAOYSA-N
MW2282.66 g/mol
LogP28.98
Rot. Bonds32

About N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-7-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-7-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 157051285) has the molecular formula C126H139Cl4FN14O9S4 and a molecular weight of 2282.66 g/mol. Its IUPAC name is N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-7-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-7-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID157051285
Molecular FormulaC126H139Cl4FN14O9S4
Molecular Weight2282.66 g/mol
Exact Mass2278.85
IUPAC NameN-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-7-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(-c2ccc(N(C)C)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1.CNC1CCC(N(Cc2cc(-c3ccc(C)nc3)ccc2OC)C(=O)c2sc3c(C)cccc3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3ccc(N(C)C)nc3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3ccnc(C(C)=O)c3)ccc2OC)C(=O)c2sc3c(F)ccc(C)c3c2Cl)CC1
InChIInChI=1S/C32H33ClFN3O3S.C32H37ClN4O2S.C31H35ClN4O2S.C31H34ClN3O2S/c1-18-5-11-25(34)30-28(18)29(33)31(41-30)32(39)37(24-9-7-23(35-3)8-10-24)17-22-15-20(6-12-27(22)40-4)21-13-14-36-26(16-21)19(2)38;1-5-39-27-16-10-21(22-11-17-29(35-19-22)36(3)4)18-23(27)20-37(25-14-12-24(34-2)13-15-25)32(38)31-30(33)26-8-6-7-9-28(26)40-31;1-33-23-11-13-24(14-12-23)36(31(37)30-29(32)25-7-5-6-8-27(25)39-30)19-22-17-20(9-15-26(22)38-4)21-10-16-28(34-18-21)35(2)3;1-19-6-5-7-26-28(32)30(38-29(19)26)31(36)35(25-13-11-24(33-3)12-14-25)18-23-16-21(10-15-27(23)37-4)22-9-8-20(2)34-17-22/h5-6,11-16,23-24,35H,7-10,17H2,1-4H3;6-11,16-19,24-25,34H,5,12-15,20H2,1-4H3;5-10,15-18,23-24,33H,11-14,19H2,1-4H3;5-10,15-17,24-25,33H,11-14,18H2,1-4H3
InChIKeyAAFURELYXJSBQJ-UHFFFAOYSA-N
XLogP28.98
TPSA241.39 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds32
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002282.66
LogP ≤ 528.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Analyze N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-7-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-7-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-7-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 157051285) is N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-7-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-7-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-7-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CCOc1ccc(-c2ccc(N(C)C)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1.CNC1CCC(N(Cc2cc(-c3ccc(C)nc3)ccc2OC)C(=O)c2sc3c(C)cccc3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3ccc(N(C)C)nc3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3ccnc(C(C)=O)c3)ccc2OC)C(=O)c2sc3c(F)ccc(C)c3c2Cl)CC1.
What is the InChIKey of N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-7-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is AAFURELYXJSBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN3O3S.C32H37ClN4O2S.C31H35ClN4O2S.C31H34ClN3O2S/c1-18-5-11-25(34)30-28(18)29(33)31(41-30)32(39)37(24-9-7-23(35-3)8-10-24)17-22-15-20(6-12-27(22)40-4)21-13-14-36-26(16-21)19(2)38;1-5-39-27-16-10-21(22-11-17-29(35-19-22)36(3)4)18-23(27)20-37(25-14-12-24(34-2)13-15-25)32(38)31-30(33)26-8-6-7-9-28(26)40-31;1-33-23-11-13-24(14-12-23)36(31(37)30-29(32)25-7-5-6-8-27(25)39-30)19-22-17-20(9-15-26(22)38-4)21-10-16-28(34-18-21)35(2)3;1-19-6-5-7-26-28(32)30(38-29(19)26)31(36)35(25-13-11-24(33-3)12-14-25)18-23-16-21(10-15-27(23)37-4)22-9-8-20(2)34-17-22/h5-6,11-16,23-24,35H,7-10,17H2,1-4H3;6-11,16-19,24-25,34H,5,12-15,20H2,1-4H3;5-10,15-18,23-24,33H,11-14,19H2,1-4H3;5-10,15-17,24-25,33H,11-14,18H2,1-4H3.
What are the key properties of N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-7-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-7-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 2282.66 g/mol, XLogP of 28.98, 32 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-7-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 157051285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).