N-[3-(2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide

C28H22N4O2S — CID 166821557

IUPACN-[3-(2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide
SMILESCc1ccccc1C1NC(=O)c2cc(-c3cnn(C)c3)cc(NC(=O)c3csc4ccccc34)c21
InChIInChI=1S/C28H22N4O2S/c1-16-7-3-4-8-19(16)26-25-21(27(33)31-26)11-17(18-13-29-32(2)14-18)12-23(25)30-28(34)22-15-35-24-10-6-5-9-20(22)24/h3-15,26H,1-2H3,(H,30,34)(H,31,33)
InChIKeyDXONGTKIXVMTNN-UHFFFAOYSA-N
MW478.58 g/mol
LogP5.70
Rot. Bonds4

About N-[3-(2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide

N-[3-(2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide (PubChem CID 166821557) has the molecular formula C28H22N4O2S and a molecular weight of 478.58 g/mol. Its IUPAC name is N-[3-(2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide
PubChem CID166821557
Molecular FormulaC28H22N4O2S
Molecular Weight478.58 g/mol
Exact Mass478.15
IUPAC NameN-[3-(2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide
SMILESCc1ccccc1C1NC(=O)c2cc(-c3cnn(C)c3)cc(NC(=O)c3csc4ccccc34)c21
InChIInChI=1S/C28H22N4O2S/c1-16-7-3-4-8-19(16)26-25-21(27(33)31-26)11-17(18-13-29-32(2)14-18)12-23(25)30-28(34)22-15-35-24-10-6-5-9-20(22)24/h3-15,26H,1-2H3,(H,30,34)(H,31,33)
InChIKeyDXONGTKIXVMTNN-UHFFFAOYSA-N
XLogP5.70
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-bromo-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide
CID 166821569
N-[3-(2-methylphenyl)-6-(oxetan-3-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide
CID 166821536
N-[7-ethenyl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide
CID 166822742
7-fluoro-N-[(3S)-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide
CID 166821547
N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-phenyl-1H-pyrazole-5-carboxamide
CID 176619907
N-(2,5-dichloro-4-methylphenyl)-1-benzothiophene-3-carboxamide
CID 66596334
N-[2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1-benzothiophene-3-carboxamide
CID 166822153
5-(1-benzothiophene-3-carbonylamino)-6-(4-methylanilino)-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3-carboxamide
CID 176510050
5-(1-benzothiophene-3-carbonylamino)-6-(2-methylanilino)-N-(1-methylpyrrolidin-3-yl)pyridine-3-carboxamide
CID 176510239
N-[4-(cyclohexylcarbamoyl)-2-methylphenyl]-1-benzothiophene-3-carboxamide
CID 112846041
N-(3-methyl-2-pyridinyl)-1-benzothiophene-3-carboxamide
CID 25343168
5-(1-benzothiophene-3-carbonylamino)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(2-methylanilino)pyridine-3-carboxamide
CID 176510190

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[3-(2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide (CID 166821557) is N-[3-(2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[3-(2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[3-(2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide is Cc1ccccc1C1NC(=O)c2cc(-c3cnn(C)c3)cc(NC(=O)c3csc4ccccc34)c21.
What is the InChIKey of N-[3-(2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide?
The InChIKey is DXONGTKIXVMTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O2S/c1-16-7-3-4-8-19(16)26-25-21(27(33)31-26)11-17(18-13-29-32(2)14-18)12-23(25)30-28(34)22-15-35-24-10-6-5-9-20(22)24/h3-15,26H,1-2H3,(H,30,34)(H,31,33).
What are the key properties of N-[3-(2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide?
N-[3-(2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide has a molecular weight of 478.58 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 166821557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).