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

C30H32N4O2S — CID 143646161

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

N-[3-[5-[[5-(dimethylamino)-2-pyridinyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 143646161) has the molecular formula C30H32N4O2S and a molecular weight of 512.68 g/mol. Its IUPAC name is N-[3-[5-[[5-(dimethylamino)-2-pyridinyl]methyl]-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]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• PubChem CID: 143646161
• Molecular Formula: C30H32N4O2S
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.22
• IUPAC Name: N-[3-[5-[[5-(dimethylamino)-2-pyridinyl]methyl]-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(Cc2ccc(N(C)C)cn2)c(=O)n(C)c1
• InChI: InChI=1S/C30H32N4O2S/c1-19-25(9-7-10-26(19)32-29(35)28-16-20-8-5-6-11-27(20)37-28)22-14-21(30(36)34(4)18-22)15-23-12-13-24(17-31-23)33(2)3/h7,9-10,12-14,16-18H,5-6,8,11,15H2,1-4H3,(H,32,35)
• InChIKey: MNXUDZFUBCZWRU-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[5-(dimethylamino)-2-pyridinyl]methyl]-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]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 143646161) is N-[3-[5-[[5-(dimethylamino)-2-pyridinyl]methyl]-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]methyl]-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]methyl]-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(Cc2ccc(N(C)C)cn2)c(=O)n(C)c1.

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

The InChIKey is MNXUDZFUBCZWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O2S/c1-19-25(9-7-10-26(19)32-29(35)28-16-20-8-5-6-11-27(20)37-28)22-14-21(30(36)34(4)18-22)15-23-12-13-24(17-31-23)33(2)3/h7,9-10,12-14,16-18H,5-6,8,11,15H2,1-4H3,(H,32,35).

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

N-[3-[5-[[5-(dimethylamino)-2-pyridinyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 512.68 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[[5-(dimethylamino)-2-pyridinyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 143646161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).