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

C31H32ClFN2O2S — CID 143670264

IUPAC3-chloro-4-fluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2ccc(C)nc2)cc1CN(CC1CCC(C)CC1)C(=O)c1sc2cccc(F)c2c1Cl
InChIInChI=1S/C31H32ClFN2O2S/c1-19-7-10-21(11-8-19)17-35(31(36)30-29(32)28-25(33)5-4-6-27(28)38-30)18-24-15-22(13-14-26(24)37-3)23-12-9-20(2)34-16-23/h4-6,9,12-16,19,21H,7-8,10-11,17-18H2,1-3H3
InChIKeyQYZWZEXVDQGHDY-UHFFFAOYSA-N
MW551.13 g/mol
LogP8.54
Rot. Bonds7

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

3-chloro-4-fluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 143670264) has the molecular formula C31H32ClFN2O2S and a molecular weight of 551.13 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID143670264
Molecular FormulaC31H32ClFN2O2S
Molecular Weight551.13 g/mol
Exact Mass550.19
IUPAC Name3-chloro-4-fluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2ccc(C)nc2)cc1CN(CC1CCC(C)CC1)C(=O)c1sc2cccc(F)c2c1Cl
InChIInChI=1S/C31H32ClFN2O2S/c1-19-7-10-21(11-8-19)17-35(31(36)30-29(32)28-25(33)5-4-6-27(28)38-30)18-24-15-22(13-14-26(24)37-3)23-12-9-20(2)34-16-23/h4-6,9,12-16,19,21H,7-8,10-11,17-18H2,1-3H3
InChIKeyQYZWZEXVDQGHDY-UHFFFAOYSA-N
XLogP8.54
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.13
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-[[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]cyclohexyl]-N-methylcarbamate
CID 143669584
N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide
CID 143670390
3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24954396
[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]amino]cyclohexyl]methyl carbamate
CID 69166309
N-(4-aminocyclohexyl)-3-chloro-N-[[5-(4-ethenylphenyl)-2-methylphenyl]methyl]-4,7-difluoro-1-benzothiophene-2-carboxamide;N-(4-aminocyclohexyl)-3-chloro-4-fluoro-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-1-benzothiophene-2-carboxamide;ethane
CID 143669960
[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid
CID 69233763
3-chloro-N-[[5-(2-ethoxy-3-pyridinyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 25026441
3-chloro-4,7-difluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-(4-prop-1-en-2-ylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 162032097
N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-4,7-difluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 158363036
[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-2-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid
CID 69233550
N-heptan-4-yl-3-hydroxy-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 143670014
N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-cyclohexyl-1-benzothiophene-2-carboxamide;methanamine
CID 143669990

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-4-fluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide (CID 143670264) is 3-chloro-4-fluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide is COc1ccc(-c2ccc(C)nc2)cc1CN(CC1CCC(C)CC1)C(=O)c1sc2cccc(F)c2c1Cl.
What is the InChIKey of 3-chloro-4-fluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is QYZWZEXVDQGHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN2O2S/c1-19-7-10-21(11-8-19)17-35(31(36)30-29(32)28-25(33)5-4-6-27(28)38-30)18-24-15-22(13-14-26(24)37-3)23-12-9-20(2)34-16-23/h4-6,9,12-16,19,21H,7-8,10-11,17-18H2,1-3H3.
What are the key properties of 3-chloro-4-fluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide?
3-chloro-4-fluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 551.13 g/mol, XLogP of 8.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 143670264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).