(2R)-N-[4-nitro-2-(trifluoromethyl)phenyl]-2-quinazolin-4-ylsulfanylpropanamide

C18H13F3N4O3S — CID 41136768

IUPAC(2R)-N-[4-nitro-2-(trifluoromethyl)phenyl]-2-quinazolin-4-ylsulfanylpropanamide
SMILESC[C@@H](Sc1ncnc2ccccc12)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C18H13F3N4O3S/c1-10(29-17-12-4-2-3-5-14(12)22-9-23-17)16(26)24-15-7-6-11(25(27)28)8-13(15)18(19,20)21/h2-10H,1H3,(H,24,26)/t10-/m1/s1
InChIKeyFTWRCASTKONFHI-SNVBAGLBSA-N
MW422.39 g/mol
LogP4.68
Rot. Bonds5

About (2R)-N-[4-nitro-2-(trifluoromethyl)phenyl]-2-quinazolin-4-ylsulfanylpropanamide

(2R)-N-[4-nitro-2-(trifluoromethyl)phenyl]-2-quinazolin-4-ylsulfanylpropanamide (PubChem CID 41136768) has the molecular formula C18H13F3N4O3S and a molecular weight of 422.39 g/mol. Its IUPAC name is (2R)-N-[4-nitro-2-(trifluoromethyl)phenyl]-2-quinazolin-4-ylsulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-[4-nitro-2-(trifluoromethyl)phenyl]-2-quinazolin-4-ylsulfanylpropanamide
PubChem CID41136768
Molecular FormulaC18H13F3N4O3S
Molecular Weight422.39 g/mol
Exact Mass422.07
IUPAC Name(2R)-N-[4-nitro-2-(trifluoromethyl)phenyl]-2-quinazolin-4-ylsulfanylpropanamide
SMILESC[C@@H](Sc1ncnc2ccccc12)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C18H13F3N4O3S/c1-10(29-17-12-4-2-3-5-14(12)22-9-23-17)16(26)24-15-7-6-11(25(27)28)8-13(15)18(19,20)21/h2-10H,1H3,(H,24,26)/t10-/m1/s1
InChIKeyFTWRCASTKONFHI-SNVBAGLBSA-N
XLogP4.68
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(2-chloro-4-nitrophenyl)-2-quinazolin-4-ylsulfanylpropanamide
CID 7715762
(2R)-N-(2-methoxy-5-nitrophenyl)-2-quinazolin-4-ylsulfanylpropanamide
CID 2370369
N-(2-methylsulfanylphenyl)-2-quinazolin-4-ylsulfanylpropanamide
CID 78761224
(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 41040938
(2S)-2-(1-methyltetrazol-5-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 8021952
2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 114014303
(2R)-2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 7063301
N-(2,5-dichlorophenyl)-2-quinazolin-4-ylsulfanylpropanamide
CID 42968881
2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 46811455
(2S)-N-(2,3-dichlorophenyl)-2-quinazolin-4-ylsulfanylpropanamide
CID 2429534
2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 46813222
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 42972457

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-nitro-2-(trifluoromethyl)phenyl]-2-quinazolin-4-ylsulfanylpropanamide?
The IUPAC name of (2R)-N-[4-nitro-2-(trifluoromethyl)phenyl]-2-quinazolin-4-ylsulfanylpropanamide (CID 41136768) is (2R)-N-[4-nitro-2-(trifluoromethyl)phenyl]-2-quinazolin-4-ylsulfanylpropanamide.
What is the SMILES notation for (2R)-N-[4-nitro-2-(trifluoromethyl)phenyl]-2-quinazolin-4-ylsulfanylpropanamide?
The canonical SMILES for (2R)-N-[4-nitro-2-(trifluoromethyl)phenyl]-2-quinazolin-4-ylsulfanylpropanamide is C[C@@H](Sc1ncnc2ccccc12)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of (2R)-N-[4-nitro-2-(trifluoromethyl)phenyl]-2-quinazolin-4-ylsulfanylpropanamide?
The InChIKey is FTWRCASTKONFHI-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H13F3N4O3S/c1-10(29-17-12-4-2-3-5-14(12)22-9-23-17)16(26)24-15-7-6-11(25(27)28)8-13(15)18(19,20)21/h2-10H,1H3,(H,24,26)/t10-/m1/s1.
What are the key properties of (2R)-N-[4-nitro-2-(trifluoromethyl)phenyl]-2-quinazolin-4-ylsulfanylpropanamide?
(2R)-N-[4-nitro-2-(trifluoromethyl)phenyl]-2-quinazolin-4-ylsulfanylpropanamide has a molecular weight of 422.39 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-nitro-2-(trifluoromethyl)phenyl]-2-quinazolin-4-ylsulfanylpropanamide is sourced from PubChem (CID 41136768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).