3-ethyl-N-[4-(2-methoxyphenoxy)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C24H21N3O4S — CID 24575698

About 3-ethyl-N-[4-(2-methoxyphenoxy)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-ethyl-N-[4-(2-methoxyphenoxy)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 24575698) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is 3-ethyl-N-[4-(2-methoxyphenoxy)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 3-ethyl-N-[4-(2-methoxyphenoxy)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
• PubChem CID: 24575698
• Molecular Formula: C24H21N3O4S
• Molecular Weight: 447.52 g/mol
• Exact Mass: 447.13
• IUPAC Name: 3-ethyl-N-[4-(2-methoxyphenoxy)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
• SMILES: CCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(Oc4ccccc4OC)cc3)ccc2c1=O
• InChI: InChI=1S/C24H21N3O4S/c1-3-27-23(29)18-13-8-15(14-19(18)26-24(27)32)22(28)25-16-9-11-17(12-10-16)31-21-7-5-4-6-20(21)30-2/h4-14H,3H2,1-2H3,(H,25,28)(H,26,32)
• InChIKey: ILDLMMXMSMBJGB-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.52
LogP ≤ 5	5.13
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-ethyl-N-[4-(2-methoxyphenoxy)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?

The IUPAC name of 3-ethyl-N-[4-(2-methoxyphenoxy)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 24575698) is 3-ethyl-N-[4-(2-methoxyphenoxy)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

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

The canonical SMILES for 3-ethyl-N-[4-(2-methoxyphenoxy)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(Oc4ccccc4OC)cc3)ccc2c1=O.

What is the InChIKey of 3-ethyl-N-[4-(2-methoxyphenoxy)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?

The InChIKey is ILDLMMXMSMBJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-3-27-23(29)18-13-8-15(14-19(18)26-24(27)32)22(28)25-16-9-11-17(12-10-16)31-21-7-5-4-6-20(21)30-2/h4-14H,3H2,1-2H3,(H,25,28)(H,26,32).

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

3-ethyl-N-[4-(2-methoxyphenoxy)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 447.52 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-N-[4-(2-methoxyphenoxy)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 24575698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).