2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide

C25H31N3O2S — CID 3908699

About 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide

2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide (PubChem CID 3908699) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
• PubChem CID: 3908699
• Molecular Formula: C25H31N3O2S
• Molecular Weight: 437.61 g/mol
• Exact Mass: 437.21
• IUPAC Name: 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
• SMILES: CC(C)c1ccccc1-n1c(SCC(=O)N(C(C)C)C(C)C)nc2ccccc2c1=O
• InChI: InChI=1S/C25H31N3O2S/c1-16(2)19-11-8-10-14-22(19)28-24(30)20-12-7-9-13-21(20)26-25(28)31-15-23(29)27(17(3)4)18(5)6/h7-14,16-18H,15H2,1-6H3
• InChIKey: HKBVRXSWZWKUBJ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 55.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.61
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide?

The IUPAC name of 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide (CID 3908699) is 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide.

What is the SMILES notation for 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide?

The canonical SMILES for 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide is CC(C)c1ccccc1-n1c(SCC(=O)N(C(C)C)C(C)C)nc2ccccc2c1=O.

What is the InChIKey of 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide?

The InChIKey is HKBVRXSWZWKUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-16(2)19-11-8-10-14-22(19)28-24(30)20-12-7-9-13-21(20)26-25(28)31-15-23(29)27(17(3)4)18(5)6/h7-14,16-18H,15H2,1-6H3.

What are the key properties of 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide?

2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide has a molecular weight of 437.61 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 3908699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).