N-[3-[5-[[5-(dimethylamino)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C29H31N5O2S — CID 59740578

About N-[3-[5-[[5-(dimethylamino)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[3-[5-[[5-(dimethylamino)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 59740578) has the molecular formula C29H31N5O2S and a molecular weight of 513.67 g/mol. Its IUPAC name is N-[3-[5-[[5-(dimethylamino)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-[[5-(dimethylamino)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• PubChem CID: 59740578
• Molecular Formula: C29H31N5O2S
• Molecular Weight: 513.67 g/mol
• Exact Mass: 513.22
• IUPAC Name: N-[3-[5-[[5-(dimethylamino)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• SMILES: Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cc(Nc2ccc(N(C)C)cn2)c(=O)n(C)c1
• InChI: InChI=1S/C29H31N5O2S/c1-18-22(9-7-10-23(18)32-28(35)26-15-19-8-5-6-11-25(19)37-26)20-14-24(29(36)34(4)17-20)31-27-13-12-21(16-30-27)33(2)3/h7,9-10,12-17H,5-6,8,11H2,1-4H3,(H,30,31)(H,32,35)
• InChIKey: XIYFAHAFXROQLY-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.67
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[5-(dimethylamino)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[3-[5-[[5-(dimethylamino)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 59740578) is N-[3-[5-[[5-(dimethylamino)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[3-[5-[[5-(dimethylamino)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[3-[5-[[5-(dimethylamino)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cc(Nc2ccc(N(C)C)cn2)c(=O)n(C)c1.

What is the InChIKey of N-[3-[5-[[5-(dimethylamino)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The InChIKey is XIYFAHAFXROQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2S/c1-18-22(9-7-10-23(18)32-28(35)26-15-19-8-5-6-11-25(19)37-26)20-14-24(29(36)34(4)17-20)31-27-13-12-21(16-30-27)33(2)3/h7,9-10,12-17H,5-6,8,11H2,1-4H3,(H,30,31)(H,32,35).

What are the key properties of N-[3-[5-[[5-(dimethylamino)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

N-[3-[5-[[5-(dimethylamino)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 513.67 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[[5-(dimethylamino)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 59740578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).