N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide)

C124H139Cl4N15O8S4 — CID 157486844

IUPACN-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide)
SMILESCCOc1ccc(-c2cc(C)nc(C)c2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1.CCOc1ccc(-c2ccc(NC)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1.CCOc1ccc(-c2ccc(NC)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1.CNC1CCC(N(Cc2cc(-c3ccc(N)nc3C)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C32H36ClN3O2S.2C31H35ClN4O2S.C30H33ClN4O2S/c1-5-38-28-15-10-22(23-16-20(2)35-21(3)17-23)18-24(28)19-36(26-13-11-25(34-4)12-14-26)32(37)31-30(33)27-8-6-7-9-29(27)39-31;2*1-4-38-26-15-9-20(21-10-16-28(34-3)35-18-21)17-22(26)19-36(24-13-11-23(33-2)12-14-24)31(37)30-29(32)25-7-5-6-8-27(25)39-30;1-18-23(13-15-27(32)34-18)19-8-14-25(37-3)20(16-19)17-35(22-11-9-21(33-2)10-12-22)30(36)29-28(31)24-6-4-5-7-26(24)38-29/h6-10,15-18,25-26,34H,5,11-14,19H2,1-4H3;2*5-10,15-18,23-24,33H,4,11-14,19H2,1-3H3,(H,34,35);4-8,13-16,21-22,33H,9-12,17H2,1-3H3,(H2,32,34)
InChIKeyBWUWTKCNTYHSPP-UHFFFAOYSA-N
MW2237.65 g/mol
LogP28.95
Rot. Bonds33

About N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide)

N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide) (PubChem CID 157486844) has the molecular formula C124H139Cl4N15O8S4 and a molecular weight of 2237.65 g/mol. Its IUPAC name is N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide).

Molecular Properties

Compound NameN-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide)
PubChem CID157486844
Molecular FormulaC124H139Cl4N15O8S4
Molecular Weight2237.65 g/mol
Exact Mass2233.86
IUPAC NameN-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide)
SMILESCCOc1ccc(-c2cc(C)nc(C)c2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1.CCOc1ccc(-c2ccc(NC)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1.CCOc1ccc(-c2ccc(NC)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1.CNC1CCC(N(Cc2cc(-c3ccc(N)nc3C)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C32H36ClN3O2S.2C31H35ClN4O2S.C30H33ClN4O2S/c1-5-38-28-15-10-22(23-16-20(2)35-21(3)17-23)18-24(28)19-36(26-13-11-25(34-4)12-14-26)32(37)31-30(33)27-8-6-7-9-29(27)39-31;2*1-4-38-26-15-9-20(21-10-16-28(34-3)35-18-21)17-22(26)19-36(24-13-11-23(33-2)12-14-24)31(37)30-29(32)25-7-5-6-8-27(25)39-30;1-18-23(13-15-27(32)34-18)19-8-14-25(37-3)20(16-19)17-35(22-11-9-21(33-2)10-12-22)30(36)29-28(31)24-6-4-5-7-26(24)38-29/h6-10,15-18,25-26,34H,5,11-14,19H2,1-4H3;2*5-10,15-18,23-24,33H,4,11-14,19H2,1-3H3,(H,34,35);4-8,13-16,21-22,33H,9-12,17H2,1-3H3,(H2,32,34)
InChIKeyBWUWTKCNTYHSPP-UHFFFAOYSA-N
XLogP28.95
TPSA267.92 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds33
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002237.65
LogP ≤ 528.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Analyze N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide) with MolForge

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Related Compounds

3-chloro-4,7-difluoro-N-[[2-methoxy-5-[2-(methylamino)-4-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24954040
3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24954394
N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 59683560
tert-butyl N-[4-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-N-methylcarbamate
CID 59766938
3-chloro-N-[[5-[6-(dimethylamino)pyridin-3-yl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 88932665
3-chloro-N-[[5-[6-(dimethylamino)pyridin-3-yl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 88932867
N-[4-[[3-[3-[[[3-(aziridin-2-yl)-4-fluoro-1-benzothiophene-2-carbonyl]-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]-4-pyridinyl]methylamino]cyclohexyl]-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 143670331
3-chloro-5-[[[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]amino]methyl]-4,7-difluoro-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 143670367
3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-7-fluoro-4-methyl-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;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-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 157242517
3-chloro-N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 158821928
N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24815578
3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24953348

Frequently Asked Questions

What is the IUPAC name of N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide)?
The IUPAC name of N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide) (CID 157486844) is N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide).
What is the SMILES notation for N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide)?
The canonical SMILES for N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide) is CCOc1ccc(-c2cc(C)nc(C)c2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1.CCOc1ccc(-c2ccc(NC)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1.CCOc1ccc(-c2ccc(NC)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1.CNC1CCC(N(Cc2cc(-c3ccc(N)nc3C)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide)?
The InChIKey is BWUWTKCNTYHSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN3O2S.2C31H35ClN4O2S.C30H33ClN4O2S/c1-5-38-28-15-10-22(23-16-20(2)35-21(3)17-23)18-24(28)19-36(26-13-11-25(34-4)12-14-26)32(37)31-30(33)27-8-6-7-9-29(27)39-31;2*1-4-38-26-15-9-20(21-10-16-28(34-3)35-18-21)17-22(26)19-36(24-13-11-23(33-2)12-14-24)31(37)30-29(32)25-7-5-6-8-27(25)39-30;1-18-23(13-15-27(32)34-18)19-8-14-25(37-3)20(16-19)17-35(22-11-9-21(33-2)10-12-22)30(36)29-28(31)24-6-4-5-7-26(24)38-29/h6-10,15-18,25-26,34H,5,11-14,19H2,1-4H3;2*5-10,15-18,23-24,33H,4,11-14,19H2,1-3H3,(H,34,35);4-8,13-16,21-22,33H,9-12,17H2,1-3H3,(H2,32,34).
What are the key properties of N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide)?
N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide) has a molecular weight of 2237.65 g/mol, XLogP of 28.95, 33 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide) is sourced from PubChem (CID 157486844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).