(2R)-N-(2-chloro-4-nitrophenyl)-2-quinazolin-4-ylsulfanylpropanamide

C17H13ClN4O3S — CID 7715762

IUPAC(2R)-N-(2-chloro-4-nitrophenyl)-2-quinazolin-4-ylsulfanylpropanamide
SMILESC[C@@H](Sc1ncnc2ccccc12)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H13ClN4O3S/c1-10(26-17-12-4-2-3-5-14(12)19-9-20-17)16(23)21-15-7-6-11(22(24)25)8-13(15)18/h2-10H,1H3,(H,21,23)/t10-/m1/s1
InChIKeyUWDMDQMWSHKOCA-SNVBAGLBSA-N
MW388.84 g/mol
LogP4.31
Rot. Bonds5

About (2R)-N-(2-chloro-4-nitrophenyl)-2-quinazolin-4-ylsulfanylpropanamide

(2R)-N-(2-chloro-4-nitrophenyl)-2-quinazolin-4-ylsulfanylpropanamide (PubChem CID 7715762) has the molecular formula C17H13ClN4O3S and a molecular weight of 388.84 g/mol. Its IUPAC name is (2R)-N-(2-chloro-4-nitrophenyl)-2-quinazolin-4-ylsulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(2-chloro-4-nitrophenyl)-2-quinazolin-4-ylsulfanylpropanamide
PubChem CID7715762
Molecular FormulaC17H13ClN4O3S
Molecular Weight388.84 g/mol
Exact Mass388.04
IUPAC Name(2R)-N-(2-chloro-4-nitrophenyl)-2-quinazolin-4-ylsulfanylpropanamide
SMILESC[C@@H](Sc1ncnc2ccccc12)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H13ClN4O3S/c1-10(26-17-12-4-2-3-5-14(12)19-9-20-17)16(23)21-15-7-6-11(22(24)25)8-13(15)18/h2-10H,1H3,(H,21,23)/t10-/m1/s1
InChIKeyUWDMDQMWSHKOCA-SNVBAGLBSA-N
XLogP4.31
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.84
LogP ≤ 54.31
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-[4-nitro-2-(trifluoromethyl)phenyl]-2-quinazolin-4-ylsulfanylpropanamide
CID 41136768
(2R)-N-(2-methoxy-5-nitrophenyl)-2-quinazolin-4-ylsulfanylpropanamide
CID 2370369
N-(2,5-dichlorophenyl)-2-quinazolin-4-ylsulfanylpropanamide
CID 42968881
(2S)-N-(2,3-dichlorophenyl)-2-quinazolin-4-ylsulfanylpropanamide
CID 2429534
N-(2-methylsulfanylphenyl)-2-quinazolin-4-ylsulfanylpropanamide
CID 78761224
2-amino-N-(2-chloro-4-nitrophenyl)propanamide
CID 43218156
(2R)-N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide
CID 40795462
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
(2S)-N-(2-chloro-4-nitrophenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 9171124
N-(2-chloro-4-nitrophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 46787480
(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-quinazolin-4-ylsulfanylpropanamide
CID 9325215
N-(2-chloro-5-nitrophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 55490611

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-chloro-4-nitrophenyl)-2-quinazolin-4-ylsulfanylpropanamide?
The IUPAC name of (2R)-N-(2-chloro-4-nitrophenyl)-2-quinazolin-4-ylsulfanylpropanamide (CID 7715762) is (2R)-N-(2-chloro-4-nitrophenyl)-2-quinazolin-4-ylsulfanylpropanamide.
What is the SMILES notation for (2R)-N-(2-chloro-4-nitrophenyl)-2-quinazolin-4-ylsulfanylpropanamide?
The canonical SMILES for (2R)-N-(2-chloro-4-nitrophenyl)-2-quinazolin-4-ylsulfanylpropanamide is C[C@@H](Sc1ncnc2ccccc12)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (2R)-N-(2-chloro-4-nitrophenyl)-2-quinazolin-4-ylsulfanylpropanamide?
The InChIKey is UWDMDQMWSHKOCA-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H13ClN4O3S/c1-10(26-17-12-4-2-3-5-14(12)19-9-20-17)16(23)21-15-7-6-11(22(24)25)8-13(15)18/h2-10H,1H3,(H,21,23)/t10-/m1/s1.
What are the key properties of (2R)-N-(2-chloro-4-nitrophenyl)-2-quinazolin-4-ylsulfanylpropanamide?
(2R)-N-(2-chloro-4-nitrophenyl)-2-quinazolin-4-ylsulfanylpropanamide has a molecular weight of 388.84 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-chloro-4-nitrophenyl)-2-quinazolin-4-ylsulfanylpropanamide is sourced from PubChem (CID 7715762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).