3-benzyl-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide

C27H24BrN3O3S — CID 46284152

About 3-benzyl-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide

3-benzyl-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide (PubChem CID 46284152) has the molecular formula C27H24BrN3O3S and a molecular weight of 550.48 g/mol. Its IUPAC name is 3-benzyl-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 3-benzyl-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
• PubChem CID: 46284152
• Molecular Formula: C27H24BrN3O3S
• Molecular Weight: 550.48 g/mol
• Exact Mass: 549.07
• IUPAC Name: 3-benzyl-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
• SMILES: CC(C)NC(=O)c1ccc2c(=O)n(Cc3ccccc3)c(SCC(=O)c3ccc(Br)cc3)nc2c1
• InChI: InChI=1S/C27H24BrN3O3S/c1-17(2)29-25(33)20-10-13-22-23(14-20)30-27(31(26(22)34)15-18-6-4-3-5-7-18)35-16-24(32)19-8-11-21(28)12-9-19/h3-14,17H,15-16H2,1-2H3,(H,29,33)
• InChIKey: XFXITCOPVMHTQM-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 81.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.48
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?

The IUPAC name of 3-benzyl-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide (CID 46284152) is 3-benzyl-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide.

What is the SMILES notation for 3-benzyl-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?

The canonical SMILES for 3-benzyl-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide is CC(C)NC(=O)c1ccc2c(=O)n(Cc3ccccc3)c(SCC(=O)c3ccc(Br)cc3)nc2c1.

What is the InChIKey of 3-benzyl-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?

The InChIKey is XFXITCOPVMHTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrN3O3S/c1-17(2)29-25(33)20-10-13-22-23(14-20)30-27(31(26(22)34)15-18-6-4-3-5-7-18)35-16-24(32)19-8-11-21(28)12-9-19/h3-14,17H,15-16H2,1-2H3,(H,29,33).

What are the key properties of 3-benzyl-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?

3-benzyl-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide has a molecular weight of 550.48 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide is sourced from PubChem (CID 46284152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).