N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C23H18FN3O3S — CID 24672819

About N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 24672819) has the molecular formula C23H18FN3O3S and a molecular weight of 435.48 g/mol. Its IUPAC name is N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
• PubChem CID: 24672819
• Molecular Formula: C23H18FN3O3S
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.11
• IUPAC Name: N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
• SMILES: C=CCn1c(=S)[nH]c2cc(C(=O)NCc3ccc(-c4ccc(F)cc4)o3)ccc2c1=O
• InChI: InChI=1S/C23H18FN3O3S/c1-2-11-27-22(29)18-9-5-15(12-19(18)26-23(27)31)21(28)25-13-17-8-10-20(30-17)14-3-6-16(24)7-4-14/h2-10,12H,1,11,13H2,(H,25,28)(H,26,31)
• InChIKey: NJHWCSIYLAECTM-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 80.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?

The IUPAC name of N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 24672819) is N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

What is the SMILES notation for N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?

The canonical SMILES for N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is C=CCn1c(=S)[nH]c2cc(C(=O)NCc3ccc(-c4ccc(F)cc4)o3)ccc2c1=O.

What is the InChIKey of N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?

The InChIKey is NJHWCSIYLAECTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O3S/c1-2-11-27-22(29)18-9-5-15(12-19(18)26-23(27)31)21(28)25-13-17-8-10-20(30-17)14-3-6-16(24)7-4-14/h2-10,12H,1,11,13H2,(H,25,28)(H,26,31).

What are the key properties of N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?

N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 435.48 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 24672819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).