4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]methyl]-3-methyl-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide

C32H33F2NO2S2 — CID 143670250

IUPAC4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]methyl]-3-methyl-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2ccc(SC)cc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1C)C1CCC(C)CC1
InChIInChI=1S/C32H33F2NO2S2/c1-19-5-10-24(11-6-19)35(32(36)30-20(2)29-26(33)14-15-27(34)31(29)39-30)18-23-17-22(9-16-28(23)37-3)21-7-12-25(38-4)13-8-21/h7-9,12-17,19,24H,5-6,10-11,18H2,1-4H3
InChIKeyQMXJSSSTYCPXHT-UHFFFAOYSA-N
MW565.75 g/mol
LogP9.11
Rot. Bonds7

About 4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]methyl]-3-methyl-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide

4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]methyl]-3-methyl-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide (PubChem CID 143670250) has the molecular formula C32H33F2NO2S2 and a molecular weight of 565.75 g/mol. Its IUPAC name is 4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]methyl]-3-methyl-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]methyl]-3-methyl-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide
PubChem CID143670250
Molecular FormulaC32H33F2NO2S2
Molecular Weight565.75 g/mol
Exact Mass565.19
IUPAC Name4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]methyl]-3-methyl-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2ccc(SC)cc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1C)C1CCC(C)CC1
InChIInChI=1S/C32H33F2NO2S2/c1-19-5-10-24(11-6-19)35(32(36)30-20(2)29-26(33)14-15-27(34)31(29)39-30)18-23-17-22(9-16-28(23)37-3)21-7-12-25(38-4)13-8-21/h7-9,12-17,19,24H,5-6,10-11,18H2,1-4H3
InChIKeyQMXJSSSTYCPXHT-UHFFFAOYSA-N
XLogP9.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.75
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-3-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 143670449
tert-butyl N-[4-[(4,7-difluoro-3-methyl-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfinylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 143670239
acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4,7-difluoro-3-methyl-1-benzothiophene-2-carboxamide;methanamine
CID 143669710
3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 88947925
3-amino-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 143669765
3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-4,7-difluoro-1-benzothiophene-2-carboxamide
CID 71097148
N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-1-benzothiophene-2-carboxamide
CID 88947926
[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-methylcarbamic acid
CID 69232508
3-chloro-N-[[5-(4-ethynylphenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 88947935
[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-sulfamoylphenyl)phenyl]methyl]amino]cyclohexyl]methylcarbamic acid
CID 69187609
tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683564
tert-butyl N-[[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]methyl]carbamate
CID 86618979

Frequently Asked Questions

What is the IUPAC name of 4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]methyl]-3-methyl-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]methyl]-3-methyl-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide (CID 143670250) is 4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]methyl]-3-methyl-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]methyl]-3-methyl-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]methyl]-3-methyl-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide is COc1ccc(-c2ccc(SC)cc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1C)C1CCC(C)CC1.
What is the InChIKey of 4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]methyl]-3-methyl-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide?
The InChIKey is QMXJSSSTYCPXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2NO2S2/c1-19-5-10-24(11-6-19)35(32(36)30-20(2)29-26(33)14-15-27(34)31(29)39-30)18-23-17-22(9-16-28(23)37-3)21-7-12-25(38-4)13-8-21/h7-9,12-17,19,24H,5-6,10-11,18H2,1-4H3.
What are the key properties of 4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]methyl]-3-methyl-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide?
4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]methyl]-3-methyl-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide has a molecular weight of 565.75 g/mol, XLogP of 9.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]methyl]-3-methyl-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 143670250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).