(2S)-N-(2,3-dichlorophenyl)-2-[4-oxo-3-[2-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylpropanamide

C24H16Cl2F3N3O2S — CID 2439546

IUPAC(2S)-N-(2,3-dichlorophenyl)-2-[4-oxo-3-[2-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1C(F)(F)F)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C24H16Cl2F3N3O2S/c1-13(21(33)30-18-11-6-9-16(25)20(18)26)35-23-31-17-10-4-2-7-14(17)22(34)32(23)19-12-5-3-8-15(19)24(27,28)29/h2-13H,1H3,(H,30,33)/t13-/m0/s1
InChIKeyNJEKEXXOVKGTKG-ZDUSSCGKSA-N
MW538.38 g/mol
LogP6.83
Rot. Bonds5

About (2S)-N-(2,3-dichlorophenyl)-2-[4-oxo-3-[2-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylpropanamide

(2S)-N-(2,3-dichlorophenyl)-2-[4-oxo-3-[2-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylpropanamide (PubChem CID 2439546) has the molecular formula C24H16Cl2F3N3O2S and a molecular weight of 538.38 g/mol. Its IUPAC name is (2S)-N-(2,3-dichlorophenyl)-2-[4-oxo-3-[2-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dichlorophenyl)-2-[4-oxo-3-[2-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylpropanamide
PubChem CID2439546
Molecular FormulaC24H16Cl2F3N3O2S
Molecular Weight538.38 g/mol
Exact Mass537.03
IUPAC Name(2S)-N-(2,3-dichlorophenyl)-2-[4-oxo-3-[2-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1C(F)(F)F)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C24H16Cl2F3N3O2S/c1-13(21(33)30-18-11-6-9-16(25)20(18)26)35-23-31-17-10-4-2-7-14(17)22(34)32(23)19-12-5-3-8-15(19)24(27,28)29/h2-13H,1H3,(H,30,33)/t13-/m0/s1
InChIKeyNJEKEXXOVKGTKG-ZDUSSCGKSA-N
XLogP6.83
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.38
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dichlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16531873
N-(2,3-dichlorophenyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 23879743
(2R)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2615492
N-(2,3-dichlorophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 16535583
(2R)-N-(4-acetamidophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2095646
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide
CID 4817487
N-(2,6-difluorophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55416975
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 4813958
N-naphthalen-1-yl-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23970506
N-(2-fluorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23886561
(2S)-2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2609491
N-(2,4-dichlorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 4282090

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dichlorophenyl)-2-[4-oxo-3-[2-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(2,3-dichlorophenyl)-2-[4-oxo-3-[2-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylpropanamide (CID 2439546) is (2S)-N-(2,3-dichlorophenyl)-2-[4-oxo-3-[2-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(2,3-dichlorophenyl)-2-[4-oxo-3-[2-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(2,3-dichlorophenyl)-2-[4-oxo-3-[2-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylpropanamide is C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1C(F)(F)F)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of (2S)-N-(2,3-dichlorophenyl)-2-[4-oxo-3-[2-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylpropanamide?
The InChIKey is NJEKEXXOVKGTKG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H16Cl2F3N3O2S/c1-13(21(33)30-18-11-6-9-16(25)20(18)26)35-23-31-17-10-4-2-7-14(17)22(34)32(23)19-12-5-3-8-15(19)24(27,28)29/h2-13H,1H3,(H,30,33)/t13-/m0/s1.
What are the key properties of (2S)-N-(2,3-dichlorophenyl)-2-[4-oxo-3-[2-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylpropanamide?
(2S)-N-(2,3-dichlorophenyl)-2-[4-oxo-3-[2-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylpropanamide has a molecular weight of 538.38 g/mol, XLogP of 6.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dichlorophenyl)-2-[4-oxo-3-[2-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 2439546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).