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

C29H33ClN4O2S — CID 143669990

IUPACN-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-cyclohexyl-1-benzothiophene-2-carboxamide;methanamine
SMILESCN.COc1ccc(-c2ccc(N)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCCCC1
InChIInChI=1S/C28H28ClN3O2S.CH5N/c1-34-23-13-11-18(19-12-14-25(30)31-16-19)15-20(23)17-32(21-7-3-2-4-8-21)28(33)27-26(29)22-9-5-6-10-24(22)35-27;1-2/h5-6,9-16,21H,2-4,7-8,17H2,1H3,(H2,30,31);2H2,1H3
InChIKeyUTEXMJZHBJWLRR-UHFFFAOYSA-N
MW537.13 g/mol
LogP6.76
Rot. Bonds6

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

N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-cyclohexyl-1-benzothiophene-2-carboxamide;methanamine (PubChem CID 143669990) has the molecular formula C29H33ClN4O2S and a molecular weight of 537.13 g/mol. Its IUPAC name is N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-cyclohexyl-1-benzothiophene-2-carboxamide;methanamine.

Molecular Properties

Compound NameN-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-cyclohexyl-1-benzothiophene-2-carboxamide;methanamine
PubChem CID143669990
Molecular FormulaC29H33ClN4O2S
Molecular Weight537.13 g/mol
Exact Mass536.20
IUPAC NameN-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-cyclohexyl-1-benzothiophene-2-carboxamide;methanamine
SMILESCN.COc1ccc(-c2ccc(N)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCCCC1
InChIInChI=1S/C28H28ClN3O2S.CH5N/c1-34-23-13-11-18(19-12-14-25(30)31-16-19)15-20(23)17-32(21-7-3-2-4-8-21)28(33)27-26(29)22-9-5-6-10-24(22)35-27;1-2/h5-6,9-16,21H,2-4,7-8,17H2,1H3,(H2,30,31);2H2,1H3
InChIKeyUTEXMJZHBJWLRR-UHFFFAOYSA-N
XLogP6.76
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.13
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-cyclohexyl-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 71097366
3-chloro-N-cyclohexyl-N-[[5-(4-formylphenyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
CID 143670493
3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-1-benzothiophene-2-carboxamide
CID 71097289
N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 71072214
3-chloro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24815576
N-[[5-(4-carbamoylphenyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 140524236
3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide
CID 71097176
3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 59683603
acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4,7-difluoro-3-methyl-1-benzothiophene-2-carboxamide;methanamine
CID 143669710
tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-chlorophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683615
tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683478
3-chloro-N-(4-ethylcyclohexyl)-N-[[5-[4-[formyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
CID 88949667

Frequently Asked Questions

What is the IUPAC name of N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-cyclohexyl-1-benzothiophene-2-carboxamide;methanamine?
The IUPAC name of N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-cyclohexyl-1-benzothiophene-2-carboxamide;methanamine (CID 143669990) is N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-cyclohexyl-1-benzothiophene-2-carboxamide;methanamine.
What is the SMILES notation for N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-cyclohexyl-1-benzothiophene-2-carboxamide;methanamine?
The canonical SMILES for N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-cyclohexyl-1-benzothiophene-2-carboxamide;methanamine is CN.COc1ccc(-c2ccc(N)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCCCC1.
What is the InChIKey of N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-cyclohexyl-1-benzothiophene-2-carboxamide;methanamine?
The InChIKey is UTEXMJZHBJWLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O2S.CH5N/c1-34-23-13-11-18(19-12-14-25(30)31-16-19)15-20(23)17-32(21-7-3-2-4-8-21)28(33)27-26(29)22-9-5-6-10-24(22)35-27;1-2/h5-6,9-16,21H,2-4,7-8,17H2,1H3,(H2,30,31);2H2,1H3.
What are the key properties of N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-cyclohexyl-1-benzothiophene-2-carboxamide;methanamine?
N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-cyclohexyl-1-benzothiophene-2-carboxamide;methanamine has a molecular weight of 537.13 g/mol, XLogP of 6.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-cyclohexyl-1-benzothiophene-2-carboxamide;methanamine is sourced from PubChem (CID 143669990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).