N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(5-thieno[2,3-c]pyridin-2-yl-3-pyridinyl)-1-benzofuran-3-carboxamide

C31H26N4O4S2 — CID 126486489

About N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(5-thieno[2,3-c]pyridin-2-yl-3-pyridinyl)-1-benzofuran-3-carboxamide

N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(5-thieno[2,3-c]pyridin-2-yl-3-pyridinyl)-1-benzofuran-3-carboxamide (PubChem CID 126486489) has the molecular formula C31H26N4O4S2 and a molecular weight of 582.71 g/mol. Its IUPAC name is N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(5-thieno[2,3-c]pyridin-2-yl-3-pyridinyl)-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(5-thieno[2,3-c]pyridin-2-yl-3-pyridinyl)-1-benzofuran-3-carboxamide
• PubChem CID: 126486489
• Molecular Formula: C31H26N4O4S2
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.14
• IUPAC Name: N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(5-thieno[2,3-c]pyridin-2-yl-3-pyridinyl)-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cncc(-c4cc5ccncc5s4)c3)cc12
• InChI: InChI=1S/C31H26N4O4S2/c1-18-5-7-19(8-6-18)30-29(31(36)32-2)24-13-23(25(14-26(24)39-30)35(3)41(4,37)38)21-11-22(16-34-15-21)27-12-20-9-10-33-17-28(20)40-27/h5-17H,1-4H3,(H,32,36)
• InChIKey: IOSYTFRZIMTJMC-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 105.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(5-thieno[2,3-c]pyridin-2-yl-3-pyridinyl)-1-benzofuran-3-carboxamide?

The IUPAC name of N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(5-thieno[2,3-c]pyridin-2-yl-3-pyridinyl)-1-benzofuran-3-carboxamide (CID 126486489) is N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(5-thieno[2,3-c]pyridin-2-yl-3-pyridinyl)-1-benzofuran-3-carboxamide.

What is the SMILES notation for N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(5-thieno[2,3-c]pyridin-2-yl-3-pyridinyl)-1-benzofuran-3-carboxamide?

The canonical SMILES for N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(5-thieno[2,3-c]pyridin-2-yl-3-pyridinyl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cncc(-c4cc5ccncc5s4)c3)cc12.

What is the InChIKey of N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(5-thieno[2,3-c]pyridin-2-yl-3-pyridinyl)-1-benzofuran-3-carboxamide?

The InChIKey is IOSYTFRZIMTJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O4S2/c1-18-5-7-19(8-6-18)30-29(31(36)32-2)24-13-23(25(14-26(24)39-30)35(3)41(4,37)38)21-11-22(16-34-15-21)27-12-20-9-10-33-17-28(20)40-27/h5-17H,1-4H3,(H,32,36).

What are the key properties of N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(5-thieno[2,3-c]pyridin-2-yl-3-pyridinyl)-1-benzofuran-3-carboxamide?

N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(5-thieno[2,3-c]pyridin-2-yl-3-pyridinyl)-1-benzofuran-3-carboxamide has a molecular weight of 582.71 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(5-thieno[2,3-c]pyridin-2-yl-3-pyridinyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 126486489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).