2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide

C30H23FN4O4S2 — CID 71141978

About 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide (PubChem CID 71141978) has the molecular formula C30H23FN4O4S2 and a molecular weight of 586.67 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide
• PubChem CID: 71141978
• Molecular Formula: C30H23FN4O4S2
• Molecular Weight: 586.67 g/mol
• Exact Mass: 586.11
• IUPAC Name: 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(-c4nc5ncccc5s4)c3)cc12
• InChI: InChI=1S/C30H23FN4O4S2/c1-32-29(36)26-22-15-21(18-6-4-7-19(14-18)30-34-28-25(40-30)8-5-13-33-28)23(35(2)41(3,37)38)16-24(22)39-27(26)17-9-11-20(31)12-10-17/h4-16H,1-3H3,(H,32,36)
• InChIKey: BWWOWWNRLFKNSJ-UHFFFAOYSA-N
• XLogP: 6.33
• 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	586.67
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide (CID 71141978) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(-c4nc5ncccc5s4)c3)cc12.

What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide?

The InChIKey is BWWOWWNRLFKNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN4O4S2/c1-32-29(36)26-22-15-21(18-6-4-7-19(14-18)30-34-28-25(40-30)8-5-13-33-28)23(35(2)41(3,37)38)16-24(22)39-27(26)17-9-11-20(31)12-10-17/h4-16H,1-3H3,(H,32,36).

What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide?

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 586.67 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71141978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).