5-(1-benzothiophene-3-carbonylamino)-6-(4-methylanilino)-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3-carboxamide

C27H24N6O2S — CID 176510050

About 5-(1-benzothiophene-3-carbonylamino)-6-(4-methylanilino)-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3-carboxamide

5-(1-benzothiophene-3-carbonylamino)-6-(4-methylanilino)-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3-carboxamide (PubChem CID 176510050) has the molecular formula C27H24N6O2S and a molecular weight of 496.60 g/mol. Its IUPAC name is 5-(1-benzothiophene-3-carbonylamino)-6-(4-methylanilino)-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(1-benzothiophene-3-carbonylamino)-6-(4-methylanilino)-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3-carboxamide
• PubChem CID: 176510050
• Molecular Formula: C27H24N6O2S
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.17
• IUPAC Name: 5-(1-benzothiophene-3-carbonylamino)-6-(4-methylanilino)-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3-carboxamide
• SMILES: Cc1ccc(Nc2ncc(C(=O)NCc3cnn(C)c3)cc2NC(=O)c2csc3ccccc23)cc1
• InChI: InChI=1S/C27H24N6O2S/c1-17-7-9-20(10-8-17)31-25-23(32-27(35)22-16-36-24-6-4-3-5-21(22)24)11-19(14-28-25)26(34)29-12-18-13-30-33(2)15-18/h3-11,13-16H,12H2,1-2H3,(H,28,31)(H,29,34)(H,32,35)
• InChIKey: AGCLEVBODSOYQI-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 100.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.60
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophene-3-carbonylamino)-6-(4-methylanilino)-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3-carboxamide?

The IUPAC name of 5-(1-benzothiophene-3-carbonylamino)-6-(4-methylanilino)-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3-carboxamide (CID 176510050) is 5-(1-benzothiophene-3-carbonylamino)-6-(4-methylanilino)-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-(1-benzothiophene-3-carbonylamino)-6-(4-methylanilino)-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3-carboxamide?

The canonical SMILES for 5-(1-benzothiophene-3-carbonylamino)-6-(4-methylanilino)-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3-carboxamide is Cc1ccc(Nc2ncc(C(=O)NCc3cnn(C)c3)cc2NC(=O)c2csc3ccccc23)cc1.

What is the InChIKey of 5-(1-benzothiophene-3-carbonylamino)-6-(4-methylanilino)-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3-carboxamide?

The InChIKey is AGCLEVBODSOYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2S/c1-17-7-9-20(10-8-17)31-25-23(32-27(35)22-16-36-24-6-4-3-5-21(22)24)11-19(14-28-25)26(34)29-12-18-13-30-33(2)15-18/h3-11,13-16H,12H2,1-2H3,(H,28,31)(H,29,34)(H,32,35).

What are the key properties of 5-(1-benzothiophene-3-carbonylamino)-6-(4-methylanilino)-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3-carboxamide?

5-(1-benzothiophene-3-carbonylamino)-6-(4-methylanilino)-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3-carboxamide has a molecular weight of 496.60 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-benzothiophene-3-carbonylamino)-6-(4-methylanilino)-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 176510050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).