2-(4-fluorophenyl)-5-[3-[1-(4-fluorophenyl)ethyl]-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C34H28F2N4O5S — CID 123344791

About 2-(4-fluorophenyl)-5-[3-[1-(4-fluorophenyl)ethyl]-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[3-[1-(4-fluorophenyl)ethyl]-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 123344791) has the molecular formula C34H28F2N4O5S and a molecular weight of 642.68 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[3-[1-(4-fluorophenyl)ethyl]-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-5-[3-[1-(4-fluorophenyl)ethyl]-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 123344791
• Molecular Formula: C34H28F2N4O5S
• Molecular Weight: 642.68 g/mol
• Exact Mass: 642.17
• IUPAC Name: 2-(4-fluorophenyl)-5-[3-[1-(4-fluorophenyl)ethyl]-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn(C(C)c5ccc(F)cc5)c(=O)c4c3)cc12
• InChI: InChI=1S/C34H28F2N4O5S/c1-19(20-5-10-23(35)11-6-20)40-18-38-28-14-9-22(15-26(28)34(40)42)25-16-27-30(17-29(25)39(3)46(4,43)44)45-32(31(27)33(41)37-2)21-7-12-24(36)13-8-21/h5-19H,1-4H3,(H,37,41)
• InChIKey: BMBDQEBZOWGMBB-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 114.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.68
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[3-[1-(4-fluorophenyl)ethyl]-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-5-[3-[1-(4-fluorophenyl)ethyl]-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 123344791) is 2-(4-fluorophenyl)-5-[3-[1-(4-fluorophenyl)ethyl]-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-5-[3-[1-(4-fluorophenyl)ethyl]-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-5-[3-[1-(4-fluorophenyl)ethyl]-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn(C(C)c5ccc(F)cc5)c(=O)c4c3)cc12.

What is the InChIKey of 2-(4-fluorophenyl)-5-[3-[1-(4-fluorophenyl)ethyl]-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is BMBDQEBZOWGMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F2N4O5S/c1-19(20-5-10-23(35)11-6-20)40-18-38-28-14-9-22(15-26(28)34(40)42)25-16-27-30(17-29(25)39(3)46(4,43)44)45-32(31(27)33(41)37-2)21-7-12-24(36)13-8-21/h5-19H,1-4H3,(H,37,41).

What are the key properties of 2-(4-fluorophenyl)-5-[3-[1-(4-fluorophenyl)ethyl]-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

2-(4-fluorophenyl)-5-[3-[1-(4-fluorophenyl)ethyl]-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 642.68 g/mol, XLogP of 6.12, 7 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-[1-(4-fluorophenyl)ethyl]-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123344791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).