2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide

C27H25N3O4S — CID 1176582

About 2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide

2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide (PubChem CID 1176582) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide
• PubChem CID: 1176582
• Molecular Formula: C27H25N3O4S
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.16
• IUPAC Name: 2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide
• SMILES: O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)Nc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C27H25N3O4S/c31-25(28-23-14-6-7-15-24(23)34-19-9-2-1-3-10-19)18-35-27-29-22-13-5-4-12-21(22)26(32)30(27)17-20-11-8-16-33-20/h1-7,9-10,12-15,20H,8,11,16-18H2,(H,28,31)/t20-/m0/s1
• InChIKey: UGNINLIVQHZFPF-FQEVSTJZSA-N
• XLogP: 5.10
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide?

The IUPAC name of 2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide (CID 1176582) is 2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide.

What is the SMILES notation for 2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide?

The canonical SMILES for 2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide is O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)Nc1ccccc1Oc1ccccc1.

What is the InChIKey of 2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide?

The InChIKey is UGNINLIVQHZFPF-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H25N3O4S/c31-25(28-23-14-6-7-15-24(23)34-19-9-2-1-3-10-19)18-35-27-29-22-13-5-4-12-21(22)26(32)30(27)17-20-11-8-16-33-20/h1-7,9-10,12-15,20H,8,11,16-18H2,(H,28,31)/t20-/m0/s1.

What are the key properties of 2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide?

2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide has a molecular weight of 487.58 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide is sourced from PubChem (CID 1176582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).