N-[[5-(4-carbamoylphenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide

C31H31FN2O3S — CID 143520226

IUPACN-[[5-(4-carbamoylphenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2ccc(C(N)=O)cc2)cc1CN(C(=O)c1sc2cccc(F)c2c1C)C1CCCCC1
InChIInChI=1S/C31H31FN2O3S/c1-19-28-25(32)9-6-10-27(28)38-29(19)31(36)34(24-7-4-3-5-8-24)18-23-17-22(15-16-26(23)37-2)20-11-13-21(14-12-20)30(33)35/h6,9-17,24H,3-5,7-8,18H2,1-2H3,(H2,33,35)
InChIKeyAHTALGHSOKINQM-UHFFFAOYSA-N
MW530.67 g/mol
LogP7.10
Rot. Bonds7

About N-[[5-(4-carbamoylphenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide

N-[[5-(4-carbamoylphenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 143520226) has the molecular formula C31H31FN2O3S and a molecular weight of 530.67 g/mol. Its IUPAC name is N-[[5-(4-carbamoylphenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(4-carbamoylphenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID143520226
Molecular FormulaC31H31FN2O3S
Molecular Weight530.67 g/mol
Exact Mass530.20
IUPAC NameN-[[5-(4-carbamoylphenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2ccc(C(N)=O)cc2)cc1CN(C(=O)c1sc2cccc(F)c2c1C)C1CCCCC1
InChIInChI=1S/C31H31FN2O3S/c1-19-28-25(32)9-6-10-27(28)38-29(19)31(36)34(24-7-4-3-5-8-24)18-23-17-22(15-16-26(23)37-2)20-11-13-21(14-12-20)30(33)35/h6,9-17,24H,3-5,7-8,18H2,1-2H3,(H2,33,35)
InChIKeyAHTALGHSOKINQM-UHFFFAOYSA-N
XLogP7.10
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-carbamoylphenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[5-(4-carbamoylphenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide (CID 143520226) is N-[[5-(4-carbamoylphenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[5-(4-carbamoylphenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[5-(4-carbamoylphenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide is COc1ccc(-c2ccc(C(N)=O)cc2)cc1CN(C(=O)c1sc2cccc(F)c2c1C)C1CCCCC1.
What is the InChIKey of N-[[5-(4-carbamoylphenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is AHTALGHSOKINQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN2O3S/c1-19-28-25(32)9-6-10-27(28)38-29(19)31(36)34(24-7-4-3-5-8-24)18-23-17-22(15-16-26(23)37-2)20-11-13-21(14-12-20)30(33)35/h6,9-17,24H,3-5,7-8,18H2,1-2H3,(H2,33,35).
What are the key properties of N-[[5-(4-carbamoylphenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
N-[[5-(4-carbamoylphenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 530.67 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-carbamoylphenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 143520226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).