N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide;N,N-dimethylformamide

C26H25FN4O5S — CID 126478539

About N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide;N,N-dimethylformamide

N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide;N,N-dimethylformamide (PubChem CID 126478539) has the molecular formula C26H25FN4O5S and a molecular weight of 524.57 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide;N,N-dimethylformamide.

Molecular Properties

• Compound Name: N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide;N,N-dimethylformamide
• PubChem CID: 126478539
• Molecular Formula: C26H25FN4O5S
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.15
• IUPAC Name: N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide;N,N-dimethylformamide
• SMILES: CN(C)C=O.COc1ccc(NC(=O)c2ccc3c(=O)n(-c4ccc(F)cc4)c(=S)[nH]c3c2)cc1OC
• InChI: InChI=1S/C23H18FN3O4S.C3H7NO/c1-30-19-10-6-15(12-20(19)31-2)25-21(28)13-3-9-17-18(11-13)26-23(32)27(22(17)29)16-7-4-14(24)5-8-16;1-4(2)3-5/h3-12H,1-2H3,(H,25,28)(H,26,32);3H,1-2H3
• InChIKey: YPCYVZBNTMHMTN-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 105.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide;N,N-dimethylformamide (CID 126478539) is N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide;N,N-dimethylformamide.

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

The canonical SMILES for N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide;N,N-dimethylformamide is CN(C)C=O.COc1ccc(NC(=O)c2ccc3c(=O)n(-c4ccc(F)cc4)c(=S)[nH]c3c2)cc1OC.

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

The InChIKey is YPCYVZBNTMHMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O4S.C3H7NO/c1-30-19-10-6-15(12-20(19)31-2)25-21(28)13-3-9-17-18(11-13)26-23(32)27(22(17)29)16-7-4-14(24)5-8-16;1-4(2)3-5/h3-12H,1-2H3,(H,25,28)(H,26,32);3H,1-2H3.

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

N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide;N,N-dimethylformamide has a molecular weight of 524.57 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide;N,N-dimethylformamide is sourced from PubChem (CID 126478539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).