2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

C29H30N4O4S2 — CID 23931652

About 2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 23931652) has the molecular formula C29H30N4O4S2 and a molecular weight of 562.72 g/mol. Its IUPAC name is 2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
• PubChem CID: 23931652
• Molecular Formula: C29H30N4O4S2
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.17
• IUPAC Name: 2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
• SMILES: CC(C)c1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C29H30N4O4S2/c1-20(2)21-9-13-23(14-10-21)33-28(35)25-7-3-4-8-26(25)31-29(33)38-19-27(34)30-22-11-15-24(16-12-22)39(36,37)32-17-5-6-18-32/h3-4,7-16,20H,5-6,17-19H2,1-2H3,(H,30,34)
• InChIKey: XCWRIYDDARLTII-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 101.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?

The IUPAC name of 2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 23931652) is 2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.

What is the SMILES notation for 2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?

The canonical SMILES for 2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is CC(C)c1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nc3ccccc3c2=O)cc1.

What is the InChIKey of 2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?

The InChIKey is XCWRIYDDARLTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4S2/c1-20(2)21-9-13-23(14-10-21)33-28(35)25-7-3-4-8-26(25)31-29(33)38-19-27(34)30-22-11-15-24(16-12-22)39(36,37)32-17-5-6-18-32/h3-4,7-16,20H,5-6,17-19H2,1-2H3,(H,30,34).

What are the key properties of 2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?

2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 562.72 g/mol, XLogP of 5.02, 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-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 23931652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).