N-[2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1-benzothiophene-3-carboxamide

C32H26N2O3S — CID 166822153

IUPACN-[2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(CN2C(=O)c3cccc(NC(=O)c4csc5ccccc45)c3C2c2ccccc2C)cc1
InChIInChI=1S/C32H26N2O3S/c1-20-8-3-4-9-23(20)30-29-25(32(36)34(30)18-21-14-16-22(37-2)17-15-21)11-7-12-27(29)33-31(35)26-19-38-28-13-6-5-10-24(26)28/h3-17,19,30H,18H2,1-2H3,(H,33,35)
InChIKeyHQXFPXKMIUVLCV-UHFFFAOYSA-N
MW518.64 g/mol
LogP7.22
Rot. Bonds6

About N-[2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1-benzothiophene-3-carboxamide

N-[2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1-benzothiophene-3-carboxamide (PubChem CID 166822153) has the molecular formula C32H26N2O3S and a molecular weight of 518.64 g/mol. Its IUPAC name is N-[2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1-benzothiophene-3-carboxamide
PubChem CID166822153
Molecular FormulaC32H26N2O3S
Molecular Weight518.64 g/mol
Exact Mass518.17
IUPAC NameN-[2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(CN2C(=O)c3cccc(NC(=O)c4csc5ccccc45)c3C2c2ccccc2C)cc1
InChIInChI=1S/C32H26N2O3S/c1-20-8-3-4-9-23(20)30-29-25(32(36)34(30)18-21-14-16-22(37-2)17-15-21)11-7-12-27(29)33-31(35)26-19-38-28-13-6-5-10-24(26)28/h3-17,19,30H,18H2,1-2H3,(H,33,35)
InChIKeyHQXFPXKMIUVLCV-UHFFFAOYSA-N
XLogP7.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1-benzothiophene-3-carboxamide (CID 166822153) is N-[2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1-benzothiophene-3-carboxamide is COc1ccc(CN2C(=O)c3cccc(NC(=O)c4csc5ccccc45)c3C2c2ccccc2C)cc1.
What is the InChIKey of N-[2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1-benzothiophene-3-carboxamide?
The InChIKey is HQXFPXKMIUVLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O3S/c1-20-8-3-4-9-23(20)30-29-25(32(36)34(30)18-21-14-16-22(37-2)17-15-21)11-7-12-27(29)33-31(35)26-19-38-28-13-6-5-10-24(26)28/h3-17,19,30H,18H2,1-2H3,(H,33,35).
What are the key properties of N-[2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1-benzothiophene-3-carboxamide?
N-[2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1-benzothiophene-3-carboxamide has a molecular weight of 518.64 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 166822153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).