N-[3-(5-anilino-1-methyl-6-oxo-3-pyridinyl)-2-methylphenyl]-4,5-dihydro-1-benzothiophene-2-carboxamide

C28H25N3O2S — CID 137475224

About N-[3-(5-anilino-1-methyl-6-oxo-3-pyridinyl)-2-methylphenyl]-4,5-dihydro-1-benzothiophene-2-carboxamide

N-[3-(5-anilino-1-methyl-6-oxo-3-pyridinyl)-2-methylphenyl]-4,5-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 137475224) has the molecular formula C28H25N3O2S and a molecular weight of 467.59 g/mol. Its IUPAC name is N-[3-(5-anilino-1-methyl-6-oxo-3-pyridinyl)-2-methylphenyl]-4,5-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(5-anilino-1-methyl-6-oxo-3-pyridinyl)-2-methylphenyl]-4,5-dihydro-1-benzothiophene-2-carboxamide
• PubChem CID: 137475224
• Molecular Formula: C28H25N3O2S
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.17
• IUPAC Name: N-[3-(5-anilino-1-methyl-6-oxo-3-pyridinyl)-2-methylphenyl]-4,5-dihydro-1-benzothiophene-2-carboxamide
• SMILES: Cc1c(NC(=O)c2cc3c(s2)C=CCC3)cccc1-c1cc(Nc2ccccc2)c(=O)n(C)c1
• InChI: InChI=1S/C28H25N3O2S/c1-18-22(20-15-24(28(33)31(2)17-20)29-21-10-4-3-5-11-21)12-8-13-23(18)30-27(32)26-16-19-9-6-7-14-25(19)34-26/h3-5,7-8,10-17,29H,6,9H2,1-2H3,(H,30,32)
• InChIKey: NTFPXCIKUMNBQK-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 63.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-anilino-1-methyl-6-oxo-3-pyridinyl)-2-methylphenyl]-4,5-dihydro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[3-(5-anilino-1-methyl-6-oxo-3-pyridinyl)-2-methylphenyl]-4,5-dihydro-1-benzothiophene-2-carboxamide (CID 137475224) is N-[3-(5-anilino-1-methyl-6-oxo-3-pyridinyl)-2-methylphenyl]-4,5-dihydro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[3-(5-anilino-1-methyl-6-oxo-3-pyridinyl)-2-methylphenyl]-4,5-dihydro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[3-(5-anilino-1-methyl-6-oxo-3-pyridinyl)-2-methylphenyl]-4,5-dihydro-1-benzothiophene-2-carboxamide is Cc1c(NC(=O)c2cc3c(s2)C=CCC3)cccc1-c1cc(Nc2ccccc2)c(=O)n(C)c1.

What is the InChIKey of N-[3-(5-anilino-1-methyl-6-oxo-3-pyridinyl)-2-methylphenyl]-4,5-dihydro-1-benzothiophene-2-carboxamide?

The InChIKey is NTFPXCIKUMNBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2S/c1-18-22(20-15-24(28(33)31(2)17-20)29-21-10-4-3-5-11-21)12-8-13-23(18)30-27(32)26-16-19-9-6-7-14-25(19)34-26/h3-5,7-8,10-17,29H,6,9H2,1-2H3,(H,30,32).

What are the key properties of N-[3-(5-anilino-1-methyl-6-oxo-3-pyridinyl)-2-methylphenyl]-4,5-dihydro-1-benzothiophene-2-carboxamide?

N-[3-(5-anilino-1-methyl-6-oxo-3-pyridinyl)-2-methylphenyl]-4,5-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 467.59 g/mol, XLogP of 6.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-anilino-1-methyl-6-oxo-3-pyridinyl)-2-methylphenyl]-4,5-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 137475224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).