N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-[3-[[(3-chloro-7-fluoro-4-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]pyridine-2-carboxamide;3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C122H129Cl4F2N15O10S4 — CID 161135518

IUPACN-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-[3-[[(3-chloro-7-fluoro-4-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]pyridine-2-carboxamide;3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3ccc(N)nc3)ccc2OC)C(=O)c2sc3c(F)ccc(C)c3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3ccnc(C(N)=O)c3)ccc2OC)C(=O)c2sc3c(F)ccc(C)c3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3cncnc3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C33H36ClN3O3S.C31H32ClFN4O3S.C30H32ClFN4O2S.C28H29ClN4O2S/c1-35-25-14-16-26(17-15-25)37(33(39)31-30(34)27-7-5-6-8-29(27)41-31)20-24-19-23(13-18-28(24)40-4)21-9-11-22(12-10-21)32(38)36(2)3;1-17-4-10-23(33)28-26(17)27(32)29(41-28)31(39)37(22-8-6-21(35-2)7-9-22)16-20-14-18(5-11-25(20)40-3)19-12-13-36-24(15-19)30(34)38;1-17-4-11-23(32)28-26(17)27(31)29(39-28)30(37)36(22-9-7-21(34-2)8-10-22)16-20-14-18(5-12-24(20)38-3)19-6-13-25(33)35-15-19;1-30-21-8-10-22(11-9-21)33(28(34)27-26(29)23-5-3-4-6-25(23)36-27)16-19-13-18(7-12-24(19)35-2)20-14-31-17-32-15-20/h5-13,18-19,25-26,35H,14-17,20H2,1-4H3;4-5,10-15,21-22,35H,6-9,16H2,1-3H3,(H2,34,38);4-6,11-15,21-22,34H,7-10,16H2,1-3H3,(H2,33,35);3-7,12-15,17,21-22,30H,8-11,16H2,1-2H3
InChIKeyUMSYGGISITWDSM-UHFFFAOYSA-N
MW2273.54 g/mol
LogP26.47
Rot. Bonds30

About N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-[3-[[(3-chloro-7-fluoro-4-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]pyridine-2-carboxamide;3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-[3-[[(3-chloro-7-fluoro-4-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]pyridine-2-carboxamide;3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 161135518) has the molecular formula C122H129Cl4F2N15O10S4 and a molecular weight of 2273.54 g/mol. Its IUPAC name is N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-[3-[[(3-chloro-7-fluoro-4-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]pyridine-2-carboxamide;3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-[3-[[(3-chloro-7-fluoro-4-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]pyridine-2-carboxamide;3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID161135518
Molecular FormulaC122H129Cl4F2N15O10S4
Molecular Weight2273.54 g/mol
Exact Mass2269.77
IUPAC NameN-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-[3-[[(3-chloro-7-fluoro-4-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]pyridine-2-carboxamide;3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3ccc(N)nc3)ccc2OC)C(=O)c2sc3c(F)ccc(C)c3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3ccnc(C(N)=O)c3)ccc2OC)C(=O)c2sc3c(F)ccc(C)c3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3cncnc3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C33H36ClN3O3S.C31H32ClFN4O3S.C30H32ClFN4O2S.C28H29ClN4O2S/c1-35-25-14-16-26(17-15-25)37(33(39)31-30(34)27-7-5-6-8-29(27)41-31)20-24-19-23(13-18-28(24)40-4)21-9-11-22(12-10-21)32(38)36(2)3;1-17-4-10-23(33)28-26(17)27(32)29(41-28)31(39)37(22-8-6-21(35-2)7-9-22)16-20-14-18(5-11-25(20)40-3)19-12-13-36-24(15-19)30(34)38;1-17-4-11-23(32)28-26(17)27(31)29(39-28)30(37)36(22-9-7-21(34-2)8-10-22)16-20-14-18(5-12-24(20)38-3)19-6-13-25(33)35-15-19;1-30-21-8-10-22(11-9-21)33(28(34)27-26(29)23-5-3-4-6-25(23)36-27)16-19-13-18(7-12-24(19)35-2)20-14-31-17-32-15-20/h5-13,18-19,25-26,35H,14-17,20H2,1-4H3;4-5,10-15,21-22,35H,6-9,16H2,1-3H3,(H2,34,38);4-6,11-15,21-22,34H,7-10,16H2,1-3H3,(H2,33,35);3-7,12-15,17,21-22,30H,8-11,16H2,1-2H3
InChIKeyUMSYGGISITWDSM-UHFFFAOYSA-N
XLogP26.47
TPSA307.26 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds30
Heavy Atoms157
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002273.54
LogP ≤ 526.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Analyze N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-[3-[[(3-chloro-7-fluoro-4-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]pyridine-2-carboxamide;3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)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-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-[3-[[(3-chloro-7-fluoro-4-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]pyridine-2-carboxamide;3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-[3-[[(3-chloro-7-fluoro-4-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]pyridine-2-carboxamide;3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 161135518) is N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-[3-[[(3-chloro-7-fluoro-4-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]pyridine-2-carboxamide;3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-[3-[[(3-chloro-7-fluoro-4-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]pyridine-2-carboxamide;3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-[3-[[(3-chloro-7-fluoro-4-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]pyridine-2-carboxamide;3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3ccc(N)nc3)ccc2OC)C(=O)c2sc3c(F)ccc(C)c3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3ccnc(C(N)=O)c3)ccc2OC)C(=O)c2sc3c(F)ccc(C)c3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3cncnc3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-[3-[[(3-chloro-7-fluoro-4-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]pyridine-2-carboxamide;3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is UMSYGGISITWDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN3O3S.C31H32ClFN4O3S.C30H32ClFN4O2S.C28H29ClN4O2S/c1-35-25-14-16-26(17-15-25)37(33(39)31-30(34)27-7-5-6-8-29(27)41-31)20-24-19-23(13-18-28(24)40-4)21-9-11-22(12-10-21)32(38)36(2)3;1-17-4-10-23(33)28-26(17)27(32)29(41-28)31(39)37(22-8-6-21(35-2)7-9-22)16-20-14-18(5-11-25(20)40-3)19-12-13-36-24(15-19)30(34)38;1-17-4-11-23(32)28-26(17)27(31)29(39-28)30(37)36(22-9-7-21(34-2)8-10-22)16-20-14-18(5-12-24(20)38-3)19-6-13-25(33)35-15-19;1-30-21-8-10-22(11-9-21)33(28(34)27-26(29)23-5-3-4-6-25(23)36-27)16-19-13-18(7-12-24(19)35-2)20-14-31-17-32-15-20/h5-13,18-19,25-26,35H,14-17,20H2,1-4H3;4-5,10-15,21-22,35H,6-9,16H2,1-3H3,(H2,34,38);4-6,11-15,21-22,34H,7-10,16H2,1-3H3,(H2,33,35);3-7,12-15,17,21-22,30H,8-11,16H2,1-2H3.
What are the key properties of N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-[3-[[(3-chloro-7-fluoro-4-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]pyridine-2-carboxamide;3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-[3-[[(3-chloro-7-fluoro-4-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]pyridine-2-carboxamide;3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 2273.54 g/mol, XLogP of 26.47, 30 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-[3-[[(3-chloro-7-fluoro-4-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]pyridine-2-carboxamide;3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 161135518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).