(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C25H26FN3O2S — CID 2087753

About (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 2087753) has the molecular formula C25H26FN3O2S and a molecular weight of 451.57 g/mol. Its IUPAC name is (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
• PubChem CID: 2087753
• Molecular Formula: C25H26FN3O2S
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.17
• IUPAC Name: (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
• SMILES: C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1F)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C25H26FN3O2S/c1-17(23(30)27-16-15-18-9-3-2-4-10-18)32-25-28-21-13-7-5-11-19(21)24(31)29(25)22-14-8-6-12-20(22)26/h5-9,11-14,17H,2-4,10,15-16H2,1H3,(H,27,30)/t17-/m1/s1
• InChIKey: ZZRGBMKEVSAELH-QGZVFWFLSA-N
• XLogP: 5.01
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?

The IUPAC name of (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 2087753) is (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

What is the SMILES notation for (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?

The canonical SMILES for (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1F)C(=O)NCCC1=CCCCC1.

What is the InChIKey of (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?

The InChIKey is ZZRGBMKEVSAELH-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H26FN3O2S/c1-17(23(30)27-16-15-18-9-3-2-4-10-18)32-25-28-21-13-7-5-11-19(21)24(31)29(25)22-14-8-6-12-20(22)26/h5-9,11-14,17H,2-4,10,15-16H2,1H3,(H,27,30)/t17-/m1/s1.

What are the key properties of (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?

(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 451.57 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 2087753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).