N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C31H35ClN4O2S — CID 71072214

IUPACN-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2ccc(N)nc2C)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(N(C)C)CC1
InChIInChI=1S/C31H35ClN4O2S/c1-19-24(14-16-28(33)34-19)20-9-15-26(38-4)21(17-20)18-36(23-12-10-22(11-13-23)35(2)3)31(37)30-29(32)25-7-5-6-8-27(25)39-30/h5-9,14-17,22-23H,10-13,18H2,1-4H3,(H2,33,34)
InChIKeyOPPLWPXKQCIENF-UHFFFAOYSA-N
MW563.17 g/mol
LogP7.03
Rot. Bonds7

About N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 71072214) has the molecular formula C31H35ClN4O2S and a molecular weight of 563.17 g/mol. Its IUPAC name is N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID71072214
Molecular FormulaC31H35ClN4O2S
Molecular Weight563.17 g/mol
Exact Mass562.22
IUPAC NameN-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2ccc(N)nc2C)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(N(C)C)CC1
InChIInChI=1S/C31H35ClN4O2S/c1-19-24(14-16-28(33)34-19)20-9-15-26(38-4)21(17-20)18-36(23-12-10-22(11-13-23)35(2)3)31(37)30-29(32)25-7-5-6-8-27(25)39-30/h5-9,14-17,22-23H,10-13,18H2,1-4H3,(H2,33,34)
InChIKeyOPPLWPXKQCIENF-UHFFFAOYSA-N
XLogP7.03
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.17
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-cyclohexyl-1-benzothiophene-2-carboxamide;methanamine
CID 143669990
3-chloro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24815576
tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-chlorophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683615
N-[[5-(4-carbamoylphenyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 140524236
3-chloro-N-cyclohexyl-N-[[5-(4-formylphenyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
CID 143670493
tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683478
[4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl-(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid
CID 69232963
3-chloro-N-cyclohexyl-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 71097366
3-chloro-N-(4-ethylcyclohexyl)-N-[[5-[4-[formyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
CID 88949667
3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-1-benzothiophene-2-carboxamide
CID 71097289
tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-isocyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683609
N-(4-aminocyclohexyl)-3-chloro-N-[(4-methoxy-3-pyrimidin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 163726715

Frequently Asked Questions

What is the IUPAC name of N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 71072214) is N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(dimethylamino)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-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is COc1ccc(-c2ccc(N)nc2C)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(N(C)C)CC1.
What is the InChIKey of N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is OPPLWPXKQCIENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN4O2S/c1-19-24(14-16-28(33)34-19)20-9-15-26(38-4)21(17-20)18-36(23-12-10-22(11-13-23)35(2)3)31(37)30-29(32)25-7-5-6-8-27(25)39-30/h5-9,14-17,22-23H,10-13,18H2,1-4H3,(H2,33,34).
What are the key properties of N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 563.17 g/mol, XLogP of 7.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71072214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).