2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one

C24H20N4O2S3 — CID 16537768

About 2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one

2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one (PubChem CID 16537768) has the molecular formula C24H20N4O2S3 and a molecular weight of 492.65 g/mol. Its IUPAC name is 2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one.

Molecular Properties

• Compound Name: 2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
• PubChem CID: 16537768
• Molecular Formula: C24H20N4O2S3
• Molecular Weight: 492.65 g/mol
• Exact Mass: 492.07
• IUPAC Name: 2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
• SMILES: C=CCn1c(SCC(=O)N2N=C(c3cccs3)CC2c2cccs2)nc2ccccc2c1=O
• InChI: InChI=1S/C24H20N4O2S3/c1-2-11-27-23(30)16-7-3-4-8-17(16)25-24(27)33-15-22(29)28-19(21-10-6-13-32-21)14-18(26-28)20-9-5-12-31-20/h2-10,12-13,19H,1,11,14-15H2
• InChIKey: OXODYWGOAOQJRZ-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 67.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.65
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one?

The IUPAC name of 2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one (CID 16537768) is 2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one.

What is the SMILES notation for 2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one?

The canonical SMILES for 2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one is C=CCn1c(SCC(=O)N2N=C(c3cccs3)CC2c2cccs2)nc2ccccc2c1=O.

What is the InChIKey of 2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one?

The InChIKey is OXODYWGOAOQJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S3/c1-2-11-27-23(30)16-7-3-4-8-17(16)25-24(27)33-15-22(29)28-19(21-10-6-13-32-21)14-18(26-28)20-9-5-12-31-20/h2-10,12-13,19H,1,11,14-15H2.

What are the key properties of 2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one?

2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one has a molecular weight of 492.65 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one is sourced from PubChem (CID 16537768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).