N-(3-chloro-2-methylphenyl)-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide

C23H25Cl2N3O3S — CID 31225106

About N-(3-chloro-2-methylphenyl)-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide

N-(3-chloro-2-methylphenyl)-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide (PubChem CID 31225106) has the molecular formula C23H25Cl2N3O3S and a molecular weight of 494.44 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
• PubChem CID: 31225106
• Molecular Formula: C23H25Cl2N3O3S
• Molecular Weight: 494.44 g/mol
• Exact Mass: 493.10
• IUPAC Name: N-(3-chloro-2-methylphenyl)-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
• SMILES: Cc1c(Cl)cccc1NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CCCOC(C)C
• InChI: InChI=1S/C23H25Cl2N3O3S/c1-14(2)31-11-5-10-28-22(30)17-9-8-16(24)12-20(17)27-23(28)32-13-21(29)26-19-7-4-6-18(25)15(19)3/h4,6-9,12,14H,5,10-11,13H2,1-3H3,(H,26,29)
• InChIKey: XMPRAQQTTXTBOI-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.44
LogP ≤ 5	5.56
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-(3-chloro-2-methylphenyl)-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide?

The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide (CID 31225106) is N-(3-chloro-2-methylphenyl)-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide?

The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide is Cc1c(Cl)cccc1NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CCCOC(C)C.

What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide?

The InChIKey is XMPRAQQTTXTBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O3S/c1-14(2)31-11-5-10-28-22(30)17-9-8-16(24)12-20(17)27-23(28)32-13-21(29)26-19-7-4-6-18(25)15(19)3/h4,6-9,12,14H,5,10-11,13H2,1-3H3,(H,26,29).

What are the key properties of N-(3-chloro-2-methylphenyl)-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide?

N-(3-chloro-2-methylphenyl)-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide has a molecular weight of 494.44 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-methylphenyl)-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 31225106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).