(2R)-2-[5-(3-nitrophenyl)thiophen-2-yl]-2,3-dihydro-1H-quinazolin-4-one

C18H13N3O3S — CID 35752706

IUPAC(2R)-2-[5-(3-nitrophenyl)thiophen-2-yl]-2,3-dihydro-1H-quinazolin-4-one
SMILESO=C1N[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)s2)Nc2ccccc21
InChIInChI=1S/C18H13N3O3S/c22-18-13-6-1-2-7-14(13)19-17(20-18)16-9-8-15(25-16)11-4-3-5-12(10-11)21(23)24/h1-10,17,19H,(H,20,22)/t17-/m1/s1
InChIKeyZHSFHKXWPHFPIZ-QGZVFWFLSA-N
MW351.39 g/mol
LogP4.18
Rot. Bonds3

About (2R)-2-[5-(3-nitrophenyl)thiophen-2-yl]-2,3-dihydro-1H-quinazolin-4-one

(2R)-2-[5-(3-nitrophenyl)thiophen-2-yl]-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 35752706) has the molecular formula C18H13N3O3S and a molecular weight of 351.39 g/mol. Its IUPAC name is (2R)-2-[5-(3-nitrophenyl)thiophen-2-yl]-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name(2R)-2-[5-(3-nitrophenyl)thiophen-2-yl]-2,3-dihydro-1H-quinazolin-4-one
PubChem CID35752706
Molecular FormulaC18H13N3O3S
Molecular Weight351.39 g/mol
Exact Mass351.07
IUPAC Name(2R)-2-[5-(3-nitrophenyl)thiophen-2-yl]-2,3-dihydro-1H-quinazolin-4-one
SMILESO=C1N[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)s2)Nc2ccccc21
InChIInChI=1S/C18H13N3O3S/c22-18-13-6-1-2-7-14(13)19-17(20-18)16-9-8-15(25-16)11-4-3-5-12(10-11)21(23)24/h1-10,17,19H,(H,20,22)/t17-/m1/s1
InChIKeyZHSFHKXWPHFPIZ-QGZVFWFLSA-N
XLogP4.18
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,3-dihydro-1H-quinazolin-4-one
CID 95353184
1-methyl-2-[5-(3-nitrophenyl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one
CID 71624924
(2S)-6-nitro-2-phenyl-2,3-dihydro-1H-quinazolin-4-one
CID 129390666
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
6-nitro-2-pyridin-2-yl-2,3-dihydro-1H-quinazolin-4-one
CID 2796989
1-methyl-2-(3-nitrophenyl)-2,3-dihydroquinazolin-4-one
CID 14920471
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
(2R)-3-hydroxy-2-[5-(3-nitrophenyl)furan-2-yl]-1,2-dihydroquinazolin-4-one
CID 997738
2-(3-nitrophenyl)naphthalene-1,4-dione
CID 125480138
(2R)-2-(2,4-dimethylphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 51374346
2-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
CID 46613504
4-(2-methylphenyl)-2-(3-nitrophenyl)-1,3-oxazin-6-one
CID 2904571

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-(3-nitrophenyl)thiophen-2-yl]-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of (2R)-2-[5-(3-nitrophenyl)thiophen-2-yl]-2,3-dihydro-1H-quinazolin-4-one (CID 35752706) is (2R)-2-[5-(3-nitrophenyl)thiophen-2-yl]-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for (2R)-2-[5-(3-nitrophenyl)thiophen-2-yl]-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for (2R)-2-[5-(3-nitrophenyl)thiophen-2-yl]-2,3-dihydro-1H-quinazolin-4-one is O=C1N[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)s2)Nc2ccccc21.
What is the InChIKey of (2R)-2-[5-(3-nitrophenyl)thiophen-2-yl]-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is ZHSFHKXWPHFPIZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H13N3O3S/c22-18-13-6-1-2-7-14(13)19-17(20-18)16-9-8-15(25-16)11-4-3-5-12(10-11)21(23)24/h1-10,17,19H,(H,20,22)/t17-/m1/s1.
What are the key properties of (2R)-2-[5-(3-nitrophenyl)thiophen-2-yl]-2,3-dihydro-1H-quinazolin-4-one?
(2R)-2-[5-(3-nitrophenyl)thiophen-2-yl]-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 351.39 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-(3-nitrophenyl)thiophen-2-yl]-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 35752706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).