N-(4-chloro-3-nitrophenyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide

C25H21ClN4O4S — CID 23798903

About N-(4-chloro-3-nitrophenyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide

N-(4-chloro-3-nitrophenyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide (PubChem CID 23798903) has the molecular formula C25H21ClN4O4S and a molecular weight of 508.99 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(4-chloro-3-nitrophenyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
• PubChem CID: 23798903
• Molecular Formula: C25H21ClN4O4S
• Molecular Weight: 508.99 g/mol
• Exact Mass: 508.10
• IUPAC Name: N-(4-chloro-3-nitrophenyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
• SMILES: CC(C)c1ccccc1-n1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nc2ccccc2c1=O
• InChI: InChI=1S/C25H21ClN4O4S/c1-15(2)17-7-4-6-10-21(17)29-24(32)18-8-3-5-9-20(18)28-25(29)35-14-23(31)27-16-11-12-19(26)22(13-16)30(33)34/h3-13,15H,14H2,1-2H3,(H,27,31)
• InChIKey: NRGZUJWWGSLRJG-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 107.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.99
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide?

The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide (CID 23798903) is N-(4-chloro-3-nitrophenyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide?

The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide is CC(C)c1ccccc1-n1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nc2ccccc2c1=O.

What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide?

The InChIKey is NRGZUJWWGSLRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4S/c1-15(2)17-7-4-6-10-21(17)29-24(32)18-8-3-5-9-20(18)28-25(29)35-14-23(31)27-16-11-12-19(26)22(13-16)30(33)34/h3-13,15H,14H2,1-2H3,(H,27,31).

What are the key properties of N-(4-chloro-3-nitrophenyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide?

N-(4-chloro-3-nitrophenyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide has a molecular weight of 508.99 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-3-nitrophenyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 23798903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).