2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide

C23H15ClF3N3O2S — CID 4817487

IUPAC2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1-c1ccccc1Cl)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C23H15ClF3N3O2S/c1-12(21(31)28-17-11-10-15(25)19(26)20(17)27)33-23-29-16-8-4-2-6-13(16)22(32)30(23)18-9-5-3-7-14(18)24/h2-12H,1H3,(H,28,31)
InChIKeyVHABCBOYRRZYEM-UHFFFAOYSA-N
MW489.91 g/mol
LogP5.58
Rot. Bonds5

About 2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide

2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 4817487) has the molecular formula C23H15ClF3N3O2S and a molecular weight of 489.91 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID4817487
Molecular FormulaC23H15ClF3N3O2S
Molecular Weight489.91 g/mol
Exact Mass489.05
IUPAC Name2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1-c1ccccc1Cl)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C23H15ClF3N3O2S/c1-12(21(31)28-17-11-10-15(25)19(26)20(17)27)33-23-29-16-8-4-2-6-13(16)22(32)30(23)18-9-5-3-7-14(18)24/h2-12H,1H3,(H,28,31)
InChIKeyVHABCBOYRRZYEM-UHFFFAOYSA-N
XLogP5.58
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.91
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2615492
(2R)-N-(4-acetamidophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2095646
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 4813958
N-(2,4-dichlorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 4282090
N-(2,6-difluorophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55416975
(2S)-N-(2,3-dichlorophenyl)-2-[4-oxo-3-[2-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylpropanamide
CID 2439546
N-(2-fluorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23886561
(2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 2081584
N-(5-chloro-2-methylphenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23743281
2-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)propanamide
CID 42736167
N-(2-chloro-4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16533066
N-(4-chloro-2-fluorophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5009537

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of 2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide (CID 4817487) is 2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for 2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for 2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide is CC(Sc1nc2ccccc2c(=O)n1-c1ccccc1Cl)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is VHABCBOYRRZYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N3O2S/c1-12(21(31)28-17-11-10-15(25)19(26)20(17)27)33-23-29-16-8-4-2-6-13(16)22(32)30(23)18-9-5-3-7-14(18)24/h2-12H,1H3,(H,28,31).
What are the key properties of 2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide?
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 489.91 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 4817487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).