6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide

C35H32F2N4O5S — CID 144763913

About 6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide

6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 144763913) has the molecular formula C35H32F2N4O5S and a molecular weight of 658.73 g/mol. Its IUPAC name is 6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 144763913
• Molecular Formula: C35H32F2N4O5S
• Molecular Weight: 658.73 g/mol
• Exact Mass: 658.21
• IUPAC Name: 6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(O)O)c(-c3ccc4nc(C)n([C@H](C)c5ccc(F)cc5)c(=O)c4c3)cc12
• InChI: InChI=1S/C35H32F2N4O5S/c1-19(21-6-11-24(36)12-7-21)41-20(2)39-29-15-10-23(16-27(29)35(41)43)26-17-28-31(18-30(26)40(4)47(5,44)45)46-33(32(28)34(42)38-3)22-8-13-25(37)14-9-22/h6-19,44-45H,1-5H3,(H,38,42)/t19-/m1/s1
• InChIKey: NNKJFWBYOZKDDU-LJQANCHMSA-N
• XLogP: 7.76
• TPSA: 120.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.73
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide (CID 144763913) is 6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(O)O)c(-c3ccc4nc(C)n([C@H](C)c5ccc(F)cc5)c(=O)c4c3)cc12.

What is the InChIKey of 6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is NNKJFWBYOZKDDU-LJQANCHMSA-N. The full InChI is InChI=1S/C35H32F2N4O5S/c1-19(21-6-11-24(36)12-7-21)41-20(2)39-29-15-10-23(16-27(29)35(41)43)26-17-28-31(18-30(26)40(4)47(5,44)45)46-33(32(28)34(42)38-3)22-8-13-25(37)14-9-22/h6-19,44-45H,1-5H3,(H,38,42)/t19-/m1/s1.

What are the key properties of 6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide?

6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 658.73 g/mol, XLogP of 7.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 144763913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).