N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-ethoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C121H137Cl4N19O8S4 — CID 161352786

IUPACN-[[5-(6-amino-2-methyl-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-ethoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(-c2ccc(N)nc2C)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1.CCOc1ccc(-c2cnc(N(C)C)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1.CCOc1ccc(-c2cnc(N)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1.CCOc1ccc(-c2cnc(NC)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1
InChIInChI=1S/C31H36ClN5O2S.C31H35ClN4O2S.C30H34ClN5O2S.C29H32ClN5O2S/c1-5-39-26-15-10-20(22-17-34-31(35-18-22)36(3)4)16-21(26)19-37(24-13-11-23(33-2)12-14-24)30(38)29-28(32)25-8-6-7-9-27(25)40-29;1-4-38-26-15-9-20(24-14-16-28(33)35-19(24)2)17-21(26)18-36(23-12-10-22(34-3)11-13-23)31(37)30-29(32)25-7-5-6-8-27(25)39-30;1-4-38-25-14-9-19(21-16-34-30(33-3)35-17-21)15-20(25)18-36(23-12-10-22(32-2)11-13-23)29(37)28-27(31)24-7-5-6-8-26(24)39-28;1-3-37-24-13-8-18(20-15-33-29(31)34-16-20)14-19(24)17-35(22-11-9-21(32-2)10-12-22)28(36)27-26(30)23-6-4-5-7-25(23)38-27/h6-10,15-18,23-24,33H,5,11-14,19H2,1-4H3;5-9,14-17,22-23,34H,4,10-13,18H2,1-3H3,(H2,33,35);5-9,14-17,22-23,32H,4,10-13,18H2,1-3H3,(H,33,34,35);4-8,13-16,21-22,32H,3,9-12,17H2,1-2H3,(H2,31,33,34)
InChIKeyVODHPDNPRWVPCN-UHFFFAOYSA-N
MW2255.63 g/mol
LogP26.52
Rot. Bonds34

About N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-ethoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-ethoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 161352786) has the molecular formula C121H137Cl4N19O8S4 and a molecular weight of 2255.63 g/mol. Its IUPAC name is N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-ethoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(6-amino-2-methyl-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-ethoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID161352786
Molecular FormulaC121H137Cl4N19O8S4
Molecular Weight2255.63 g/mol
Exact Mass2251.85
IUPAC NameN-[[5-(6-amino-2-methyl-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-ethoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(-c2ccc(N)nc2C)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1.CCOc1ccc(-c2cnc(N(C)C)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1.CCOc1ccc(-c2cnc(N)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1.CCOc1ccc(-c2cnc(NC)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1
InChIInChI=1S/C31H36ClN5O2S.C31H35ClN4O2S.C30H34ClN5O2S.C29H32ClN5O2S/c1-5-39-26-15-10-20(22-17-34-31(35-18-22)36(3)4)16-21(26)19-37(24-13-11-23(33-2)12-14-24)30(38)29-28(32)25-8-6-7-9-27(25)40-29;1-4-38-26-15-9-20(24-14-16-28(33)35-19(24)2)17-21(26)18-36(23-12-10-22(34-3)11-13-23)31(37)30-29(32)25-7-5-6-8-27(25)39-30;1-4-38-25-14-9-19(21-16-34-30(33-3)35-17-21)15-20(25)18-36(23-12-10-22(32-2)11-13-23)29(37)28-27(31)24-7-5-6-8-26(24)39-28;1-3-37-24-13-8-18(20-15-33-29(31)34-16-20)14-19(24)17-35(22-11-9-21(32-2)10-12-22)28(36)27-26(30)23-6-4-5-7-25(23)38-27/h6-10,15-18,23-24,33H,5,11-14,19H2,1-4H3;5-9,14-17,22-23,34H,4,10-13,18H2,1-3H3,(H2,33,35);5-9,14-17,22-23,32H,4,10-13,18H2,1-3H3,(H,33,34,35);4-8,13-16,21-22,32H,3,9-12,17H2,1-2H3,(H2,31,33,34)
InChIKeyVODHPDNPRWVPCN-UHFFFAOYSA-N
XLogP26.52
TPSA323.82 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds34
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002255.63
LogP ≤ 526.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Analyze N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-ethoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]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-2-methyl-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-ethoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-ethoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 161352786) is N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-ethoxy-5-[2-(methylamino)pyrimidin-5-yl]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-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-ethoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-ethoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CCOc1ccc(-c2ccc(N)nc2C)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1.CCOc1ccc(-c2cnc(N(C)C)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1.CCOc1ccc(-c2cnc(N)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1.CCOc1ccc(-c2cnc(NC)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1.
What is the InChIKey of N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-ethoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is VODHPDNPRWVPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN5O2S.C31H35ClN4O2S.C30H34ClN5O2S.C29H32ClN5O2S/c1-5-39-26-15-10-20(22-17-34-31(35-18-22)36(3)4)16-21(26)19-37(24-13-11-23(33-2)12-14-24)30(38)29-28(32)25-8-6-7-9-27(25)40-29;1-4-38-26-15-9-20(24-14-16-28(33)35-19(24)2)17-21(26)18-36(23-12-10-22(34-3)11-13-23)31(37)30-29(32)25-7-5-6-8-27(25)39-30;1-4-38-25-14-9-19(21-16-34-30(33-3)35-17-21)15-20(25)18-36(23-12-10-22(32-2)11-13-23)29(37)28-27(31)24-7-5-6-8-26(24)39-28;1-3-37-24-13-8-18(20-15-33-29(31)34-16-20)14-19(24)17-35(22-11-9-21(32-2)10-12-22)28(36)27-26(30)23-6-4-5-7-25(23)38-27/h6-10,15-18,23-24,33H,5,11-14,19H2,1-4H3;5-9,14-17,22-23,34H,4,10-13,18H2,1-3H3,(H2,33,35);5-9,14-17,22-23,32H,4,10-13,18H2,1-3H3,(H,33,34,35);4-8,13-16,21-22,32H,3,9-12,17H2,1-2H3,(H2,31,33,34).
What are the key properties of N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-ethoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-ethoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 2255.63 g/mol, XLogP of 26.52, 34 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-ethoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 161352786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).