3-(3,4-dimethoxyphenyl)-N-naphthalen-1-yl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C27H21N3O4S — CID 4279776

About 3-(3,4-dimethoxyphenyl)-N-naphthalen-1-yl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-(3,4-dimethoxyphenyl)-N-naphthalen-1-yl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 4279776) has the molecular formula C27H21N3O4S and a molecular weight of 483.55 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-naphthalen-1-yl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 3-(3,4-dimethoxyphenyl)-N-naphthalen-1-yl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
• PubChem CID: 4279776
• Molecular Formula: C27H21N3O4S
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.13
• IUPAC Name: 3-(3,4-dimethoxyphenyl)-N-naphthalen-1-yl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
• SMILES: COc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4cccc5ccccc45)ccc3c2=O)cc1OC
• InChI: InChI=1S/C27H21N3O4S/c1-33-23-13-11-18(15-24(23)34-2)30-26(32)20-12-10-17(14-22(20)29-27(30)35)25(31)28-21-9-5-7-16-6-3-4-8-19(16)21/h3-15H,1-2H3,(H,28,31)(H,29,35)
• InChIKey: XNOIZBYKNGKIBI-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-naphthalen-1-yl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?

The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-naphthalen-1-yl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 4279776) is 3-(3,4-dimethoxyphenyl)-N-naphthalen-1-yl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-naphthalen-1-yl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?

The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-naphthalen-1-yl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is COc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4cccc5ccccc45)ccc3c2=O)cc1OC.

What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-naphthalen-1-yl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?

The InChIKey is XNOIZBYKNGKIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4S/c1-33-23-13-11-18(15-24(23)34-2)30-26(32)20-12-10-17(14-22(20)29-27(30)35)25(31)28-21-9-5-7-16-6-3-4-8-19(16)21/h3-15H,1-2H3,(H,28,31)(H,29,35).

What are the key properties of 3-(3,4-dimethoxyphenyl)-N-naphthalen-1-yl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?

3-(3,4-dimethoxyphenyl)-N-naphthalen-1-yl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 483.55 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dimethoxyphenyl)-N-naphthalen-1-yl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 4279776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).