N-[3-[6-[3-amino-4-(propylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C31H34N6O3S — CID 143293160

About N-[3-[6-[3-amino-4-(propylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[3-[6-[3-amino-4-(propylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 143293160) has the molecular formula C31H34N6O3S and a molecular weight of 570.72 g/mol. Its IUPAC name is N-[3-[6-[3-amino-4-(propylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[6-[3-amino-4-(propylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• PubChem CID: 143293160
• Molecular Formula: C31H34N6O3S
• Molecular Weight: 570.72 g/mol
• Exact Mass: 570.24
• IUPAC Name: N-[3-[6-[3-amino-4-(propylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• SMILES: CCCNC(=O)c1ccc(Nc2nc(-c3cccc(NC(=O)c4cc5c(s4)CCCC5)c3C)cn(C)c2=O)cc1N
• InChI: InChI=1S/C31H34N6O3S/c1-4-14-33-29(38)22-13-12-20(16-23(22)32)34-28-31(40)37(3)17-25(35-28)21-9-7-10-24(18(21)2)36-30(39)27-15-19-8-5-6-11-26(19)41-27/h7,9-10,12-13,15-17H,4-6,8,11,14,32H2,1-3H3,(H,33,38)(H,34,35)(H,36,39)
• InChIKey: GFZYIXJQBLRXTG-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 131.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.72
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[3-amino-4-(propylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[3-[6-[3-amino-4-(propylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 143293160) is N-[3-[6-[3-amino-4-(propylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[3-[6-[3-amino-4-(propylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[3-[6-[3-amino-4-(propylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CCCNC(=O)c1ccc(Nc2nc(-c3cccc(NC(=O)c4cc5c(s4)CCCC5)c3C)cn(C)c2=O)cc1N.

What is the InChIKey of N-[3-[6-[3-amino-4-(propylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The InChIKey is GFZYIXJQBLRXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O3S/c1-4-14-33-29(38)22-13-12-20(16-23(22)32)34-28-31(40)37(3)17-25(35-28)21-9-7-10-24(18(21)2)36-30(39)27-15-19-8-5-6-11-26(19)41-27/h7,9-10,12-13,15-17H,4-6,8,11,14,32H2,1-3H3,(H,33,38)(H,34,35)(H,36,39).

What are the key properties of N-[3-[6-[3-amino-4-(propylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

N-[3-[6-[3-amino-4-(propylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 570.72 g/mol, XLogP of 5.41, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[3-amino-4-(propylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 143293160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).