2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide

C25H26BrN3O4S — CID 98260586

About 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide

2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide (PubChem CID 98260586) has the molecular formula C25H26BrN3O4S and a molecular weight of 544.47 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide
• PubChem CID: 98260586
• Molecular Formula: C25H26BrN3O4S
• Molecular Weight: 544.47 g/mol
• Exact Mass: 543.08
• IUPAC Name: 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide
• SMILES: CC(C)NC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(SCC(=O)c3ccc(Br)cc3)nc2c1
• InChI: InChI=1S/C25H26BrN3O4S/c1-15(2)27-23(31)17-7-10-20-21(12-17)28-25(29(24(20)32)13-19-4-3-11-33-19)34-14-22(30)16-5-8-18(26)9-6-16/h5-10,12,15,19H,3-4,11,13-14H2,1-2H3,(H,27,31)/t19-/m0/s1
• InChIKey: IUAHZTQACVKEMO-IBGZPJMESA-N
• XLogP: 4.45
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.47
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide (CID 98260586) is 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide.

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

The canonical SMILES for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide is CC(C)NC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(SCC(=O)c3ccc(Br)cc3)nc2c1.

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

The InChIKey is IUAHZTQACVKEMO-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26BrN3O4S/c1-15(2)27-23(31)17-7-10-20-21(12-17)28-25(29(24(20)32)13-19-4-3-11-33-19)34-14-22(30)16-5-8-18(26)9-6-16/h5-10,12,15,19H,3-4,11,13-14H2,1-2H3,(H,27,31)/t19-/m0/s1.

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

2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide has a molecular weight of 544.47 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide is sourced from PubChem (CID 98260586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).