N-(2-chloro-4,6-dimethylphenyl)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C22H23Cl2N3O3S — CID 42015354

About N-(2-chloro-4,6-dimethylphenyl)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(2-chloro-4,6-dimethylphenyl)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 42015354) has the molecular formula C22H23Cl2N3O3S and a molecular weight of 480.42 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(2-chloro-4,6-dimethylphenyl)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
• PubChem CID: 42015354
• Molecular Formula: C22H23Cl2N3O3S
• Molecular Weight: 480.42 g/mol
• Exact Mass: 479.08
• IUPAC Name: N-(2-chloro-4,6-dimethylphenyl)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
• SMILES: COCCCn1c(SCC(=O)Nc2c(C)cc(C)cc2Cl)nc2cc(Cl)ccc2c1=O
• InChI: InChI=1S/C22H23Cl2N3O3S/c1-13-9-14(2)20(17(24)10-13)26-19(28)12-31-22-25-18-11-15(23)5-6-16(18)21(29)27(22)7-4-8-30-3/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,26,28)
• InChIKey: SKUKNQSOSASEBP-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.42
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 42015354) is N-(2-chloro-4,6-dimethylphenyl)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COCCCn1c(SCC(=O)Nc2c(C)cc(C)cc2Cl)nc2cc(Cl)ccc2c1=O.

What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The InChIKey is SKUKNQSOSASEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O3S/c1-13-9-14(2)20(17(24)10-13)26-19(28)12-31-22-25-18-11-15(23)5-6-16(18)21(29)27(22)7-4-8-30-3/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,26,28).

What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

N-(2-chloro-4,6-dimethylphenyl)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 480.42 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4,6-dimethylphenyl)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 42015354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).