N-[[3-(butanoylamino)phenyl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C23H24N4O3S — CID 60515007

About N-[[3-(butanoylamino)phenyl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[[3-(butanoylamino)phenyl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 60515007) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is N-[[3-(butanoylamino)phenyl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: N-[[3-(butanoylamino)phenyl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
• PubChem CID: 60515007
• Molecular Formula: C23H24N4O3S
• Molecular Weight: 436.54 g/mol
• Exact Mass: 436.16
• IUPAC Name: N-[[3-(butanoylamino)phenyl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
• SMILES: C=CCn1c(=S)[nH]c2cc(C(=O)NCc3cccc(NC(=O)CCC)c3)ccc2c1=O
• InChI: InChI=1S/C23H24N4O3S/c1-3-6-20(28)25-17-8-5-7-15(12-17)14-24-21(29)16-9-10-18-19(13-16)26-23(31)27(11-4-2)22(18)30/h4-5,7-10,12-13H,2-3,6,11,14H2,1H3,(H,24,29)(H,25,28)(H,26,31)
• InChIKey: CAIFEFVMUMDGAD-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 95.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.54
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
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-[[3-(butanoylamino)phenyl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?

The IUPAC name of N-[[3-(butanoylamino)phenyl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 60515007) is N-[[3-(butanoylamino)phenyl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

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

The canonical SMILES for N-[[3-(butanoylamino)phenyl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is C=CCn1c(=S)[nH]c2cc(C(=O)NCc3cccc(NC(=O)CCC)c3)ccc2c1=O.

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

The InChIKey is CAIFEFVMUMDGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-3-6-20(28)25-17-8-5-7-15(12-17)14-24-21(29)16-9-10-18-19(13-16)26-23(31)27(11-4-2)22(18)30/h4-5,7-10,12-13H,2-3,6,11,14H2,1H3,(H,24,29)(H,25,28)(H,26,31).

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

N-[[3-(butanoylamino)phenyl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 436.54 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(butanoylamino)phenyl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 60515007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).