2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide

C25H23ClN4O2S — CID 23995737

About 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide

2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide (PubChem CID 23995737) has the molecular formula C25H23ClN4O2S and a molecular weight of 479.01 g/mol. Its IUPAC name is 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
• PubChem CID: 23995737
• Molecular Formula: C25H23ClN4O2S
• Molecular Weight: 479.01 g/mol
• Exact Mass: 478.12
• IUPAC Name: 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
• SMILES: Cc1c(Cl)cccc1-n1c(SCC(=O)Nc2ccc(N(C)C)cc2)nc2ccccc2c1=O
• InChI: InChI=1S/C25H23ClN4O2S/c1-16-20(26)8-6-10-22(16)30-24(32)19-7-4-5-9-21(19)28-25(30)33-15-23(31)27-17-11-13-18(14-12-17)29(2)3/h4-14H,15H2,1-3H3,(H,27,31)
• InChIKey: QZFILWCABGNJDM-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.01
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide?

The IUPAC name of 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide (CID 23995737) is 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide.

What is the SMILES notation for 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide?

The canonical SMILES for 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide is Cc1c(Cl)cccc1-n1c(SCC(=O)Nc2ccc(N(C)C)cc2)nc2ccccc2c1=O.

What is the InChIKey of 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide?

The InChIKey is QZFILWCABGNJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2S/c1-16-20(26)8-6-10-22(16)30-24(32)19-7-4-5-9-21(19)28-25(30)33-15-23(31)27-17-11-13-18(14-12-17)29(2)3/h4-14H,15H2,1-3H3,(H,27,31).

What are the key properties of 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide?

2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 479.01 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 23995737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).