(2R)-2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C17H14N4O4S — CID 8661975

IUPAC(2R)-2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESC[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1)C(N)=O
InChIInChI=1S/C17H14N4O4S/c1-10(15(18)22)26-17-19-14-5-3-2-4-13(14)16(23)20(17)11-6-8-12(9-7-11)21(24)25/h2-10H,1H3,(H2,18,22)/t10-/m1/s1
InChIKeyPUUKSNGBPJLIGG-SNVBAGLBSA-N
MW370.39 g/mol
LogP2.26
Rot. Bonds5

About (2R)-2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

(2R)-2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 8661975) has the molecular formula C17H14N4O4S and a molecular weight of 370.39 g/mol. Its IUPAC name is (2R)-2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID8661975
Molecular FormulaC17H14N4O4S
Molecular Weight370.39 g/mol
Exact Mass370.07
IUPAC Name(2R)-2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESC[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1)C(N)=O
InChIInChI=1S/C17H14N4O4S/c1-10(15(18)22)26-17-19-14-5-3-2-4-13(14)16(23)20(17)11-6-8-12(9-7-11)21(24)25/h2-10H,1H3,(H2,18,22)/t10-/m1/s1
InChIKeyPUUKSNGBPJLIGG-SNVBAGLBSA-N
XLogP2.26
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2580849
2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one
CID 146171433
(2S)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7419965
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4815301
2-[3-(4-butylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 42970537
3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one
CID 4181796
ethyl (2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 2065525
2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 2385692
(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 7427800
(2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7419008
2-[(2S)-3-oxopentan-2-yl]sulfanyl-3-phenylquinazolin-4-one
CID 7390011
(2R)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 40584034

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2R)-2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 8661975) is (2R)-2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2R)-2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2R)-2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1)C(N)=O.
What is the InChIKey of (2R)-2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is PUUKSNGBPJLIGG-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H14N4O4S/c1-10(15(18)22)26-17-19-14-5-3-2-4-13(14)16(23)20(17)11-6-8-12(9-7-11)21(24)25/h2-10H,1H3,(H2,18,22)/t10-/m1/s1.
What are the key properties of (2R)-2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
(2R)-2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 370.39 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 8661975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).