1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone

C25H22N4O3S2 — CID 4011989

About 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone

1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone (PubChem CID 4011989) has the molecular formula C25H22N4O3S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone.

Molecular Properties

• Compound Name: 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone
• PubChem CID: 4011989
• Molecular Formula: C25H22N4O3S2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.11
• IUPAC Name: 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone
• SMILES: COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2ncnc3ccccc23)cc1OC
• InChI: InChI=1S/C25H22N4O3S2/c1-31-21-10-9-16(12-22(21)32-2)20-13-19(23-8-5-11-33-23)28-29(20)24(30)14-34-25-17-6-3-4-7-18(17)26-15-27-25/h3-12,15,20H,13-14H2,1-2H3
• InChIKey: RQEWJSYNPDAGPH-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 76.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone?

The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone (CID 4011989) is 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone.

What is the SMILES notation for 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone?

The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone is COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2ncnc3ccccc23)cc1OC.

What is the InChIKey of 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone?

The InChIKey is RQEWJSYNPDAGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S2/c1-31-21-10-9-16(12-22(21)32-2)20-13-19(23-8-5-11-33-23)28-29(20)24(30)14-34-25-17-6-3-4-7-18(17)26-15-27-25/h3-12,15,20H,13-14H2,1-2H3.

What are the key properties of 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone?

1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone has a molecular weight of 490.61 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 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone is sourced from PubChem (CID 4011989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).