3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide

C31H34ClN3O2S — CID 71097176

IUPAC3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(-c2ccc(NC)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(C)CC1
InChIInChI=1S/C31H34ClN3O2S/c1-4-37-26-15-11-21(22-12-16-28(33-3)34-18-22)17-23(26)19-35(24-13-9-20(2)10-14-24)31(36)30-29(32)25-7-5-6-8-27(25)38-30/h5-8,11-12,15-18,20,24H,4,9-10,13-14,19H2,1-3H3,(H,33,34)
InChIKeyFMZQMMIQOFGOBH-UHFFFAOYSA-N
MW548.15 g/mol
LogP8.28
Rot. Bonds8

About 3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide

3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide (PubChem CID 71097176) has the molecular formula C31H34ClN3O2S and a molecular weight of 548.15 g/mol. Its IUPAC name is 3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide
PubChem CID71097176
Molecular FormulaC31H34ClN3O2S
Molecular Weight548.15 g/mol
Exact Mass547.21
IUPAC Name3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(-c2ccc(NC)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(C)CC1
InChIInChI=1S/C31H34ClN3O2S/c1-4-37-26-15-11-21(22-12-16-28(33-3)34-18-22)17-23(26)19-35(24-13-9-20(2)10-14-24)31(36)30-29(32)25-7-5-6-8-27(25)38-30/h5-8,11-12,15-18,20,24H,4,9-10,13-14,19H2,1-3H3,(H,33,34)
InChIKeyFMZQMMIQOFGOBH-UHFFFAOYSA-N
XLogP8.28
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.15
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 59683603
3-chloro-N-[[2-ethoxy-5-(4-isocyanophenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 59683563
3-chloro-N-cyclohexyl-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 71097366
3-chloro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24815576
N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-cyclohexyl-1-benzothiophene-2-carboxamide;methanamine
CID 143669990
N-[[5-(4-carbamoylphenyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 140524236
N-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-3-iodo-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 71088800
3-chloro-N-[[2-fluoro-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide
CID 71097167
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-chlorophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683615
3-chloro-N-[(2-fluoro-5-phenylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 158761458
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 3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide (CID 71097176) is 3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide is CCOc1ccc(-c2ccc(NC)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(C)CC1.
What is the InChIKey of 3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide?
The InChIKey is FMZQMMIQOFGOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O2S/c1-4-37-26-15-11-21(22-12-16-28(33-3)34-18-22)17-23(26)19-35(24-13-9-20(2)10-14-24)31(36)30-29(32)25-7-5-6-8-27(25)38-30/h5-8,11-12,15-18,20,24H,4,9-10,13-14,19H2,1-3H3,(H,33,34).
What are the key properties of 3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide has a molecular weight of 548.15 g/mol, XLogP of 8.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71097176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).