(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-2-phenylacetamide

C26H19ClF3N3O2S — CID 2389916

About (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-2-phenylacetamide

(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-2-phenylacetamide (PubChem CID 2389916) has the molecular formula C26H19ClF3N3O2S and a molecular weight of 529.97 g/mol. Its IUPAC name is (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-2-phenylacetamide.

Molecular Properties

• Compound Name: (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-2-phenylacetamide
• PubChem CID: 2389916
• Molecular Formula: C26H19ClF3N3O2S
• Molecular Weight: 529.97 g/mol
• Exact Mass: 529.08
• IUPAC Name: (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-2-phenylacetamide
• SMILES: C=CCn1c(S[C@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)nc2ccccc2c1=O
• InChI: InChI=1S/C26H19ClF3N3O2S/c1-2-14-33-24(35)18-10-6-7-11-21(18)32-25(33)36-22(16-8-4-3-5-9-16)23(34)31-17-12-13-20(27)19(15-17)26(28,29)30/h2-13,15,22H,1,14H2,(H,31,34)/t22-/m0/s1
• InChIKey: OCLZADNHKHCHCK-QFIPXVFZSA-N
• XLogP: 6.73
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.97
LogP ≤ 5	6.73
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 (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-2-phenylacetamide?

The IUPAC name of (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-2-phenylacetamide (CID 2389916) is (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-2-phenylacetamide.

What is the SMILES notation for (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-2-phenylacetamide?

The canonical SMILES for (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-2-phenylacetamide is C=CCn1c(S[C@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)nc2ccccc2c1=O.

What is the InChIKey of (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-2-phenylacetamide?

The InChIKey is OCLZADNHKHCHCK-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H19ClF3N3O2S/c1-2-14-33-24(35)18-10-6-7-11-21(18)32-25(33)36-22(16-8-4-3-5-9-16)23(34)31-17-12-13-20(27)19(15-17)26(28,29)30/h2-13,15,22H,1,14H2,(H,31,34)/t22-/m0/s1.

What are the key properties of (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-2-phenylacetamide?

(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-2-phenylacetamide has a molecular weight of 529.97 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-2-phenylacetamide is sourced from PubChem (CID 2389916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).