2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide;hydrate

C36H34F2N4O6S — CID 144764004

About 2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide;hydrate

2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide;hydrate (PubChem CID 144764004) has the molecular formula C36H34F2N4O6S and a molecular weight of 688.75 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide;hydrate.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide;hydrate
• PubChem CID: 144764004
• Molecular Formula: C36H34F2N4O6S
• Molecular Weight: 688.75 g/mol
• Exact Mass: 688.22
• IUPAC Name: 2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide;hydrate
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)=O)c(-c3ccc4nc(C)n([C@H](COC)c5ccc(F)cc5)c(=O)c4c3)cc12.O
• InChI: InChI=1S/C36H32F2N4O5S.H2O/c1-20-40-29-15-10-23(16-27(29)36(44)42(20)31(19-46-4)21-6-11-24(37)12-7-21)26-17-28-32(18-30(26)41(3)48(5)45)47-34(33(28)35(43)39-2)22-8-13-25(38)14-9-22;/h6-18,31H,19H2,1-5H3,(H,39,43);1H2/t31-,48?;/m1./s1
• InChIKey: KEVFZBFSNAQSAW-FEKGHTOLSA-N
• XLogP: 5.56
• TPSA: 138.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.75
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide;hydrate?

The IUPAC name of 2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide;hydrate (CID 144764004) is 2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide;hydrate.

What is the SMILES notation for 2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide;hydrate?

The canonical SMILES for 2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide;hydrate is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)=O)c(-c3ccc4nc(C)n([C@H](COC)c5ccc(F)cc5)c(=O)c4c3)cc12.O.

What is the InChIKey of 2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide;hydrate?

The InChIKey is KEVFZBFSNAQSAW-FEKGHTOLSA-N. The full InChI is InChI=1S/C36H32F2N4O5S.H2O/c1-20-40-29-15-10-23(16-27(29)36(44)42(20)31(19-46-4)21-6-11-24(37)12-7-21)26-17-28-32(18-30(26)41(3)48(5)45)47-34(33(28)35(43)39-2)22-8-13-25(38)14-9-22;/h6-18,31H,19H2,1-5H3,(H,39,43);1H2/t31-,48?;/m1./s1.

What are the key properties of 2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide;hydrate?

2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide;hydrate has a molecular weight of 688.75 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide;hydrate is sourced from PubChem (CID 144764004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).