5-nitro-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylbenzonitrile

C18H12N4O3S — CID 9110374

IUPAC5-nitro-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylbenzonitrile
SMILESC=CCn1c(Sc2ccc([N+](=O)[O-])cc2C#N)nc2ccccc2c1=O
InChIInChI=1S/C18H12N4O3S/c1-2-9-21-17(23)14-5-3-4-6-15(14)20-18(21)26-16-8-7-13(22(24)25)10-12(16)11-19/h2-8,10H,1,9H2
InChIKeyIMKMJGVGHZJOSU-UHFFFAOYSA-N
MW364.39 g/mol
LogP3.51
Rot. Bonds5

About 5-nitro-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylbenzonitrile

5-nitro-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylbenzonitrile (PubChem CID 9110374) has the molecular formula C18H12N4O3S and a molecular weight of 364.39 g/mol. Its IUPAC name is 5-nitro-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name5-nitro-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylbenzonitrile
PubChem CID9110374
Molecular FormulaC18H12N4O3S
Molecular Weight364.39 g/mol
Exact Mass364.06
IUPAC Name5-nitro-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylbenzonitrile
SMILESC=CCn1c(Sc2ccc([N+](=O)[O-])cc2C#N)nc2ccccc2c1=O
InChIInChI=1S/C18H12N4O3S/c1-2-9-21-17(23)14-5-3-4-6-15(14)20-18(21)26-16-8-7-13(22(24)25)10-12(16)11-19/h2-8,10H,1,9H2
InChIKeyIMKMJGVGHZJOSU-UHFFFAOYSA-N
XLogP3.51
TPSA101.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-nitro-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylbenzonitrile
CID 8000217
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 6943444
4-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzonitrile
CID 2386839
N-(2-cyano-4-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 7251211
6-chloro-2-[(3-nitrophenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2487874
N-(3-cyanophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2339916
2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 4814028
2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzonitrile
CID 17221362
2-[(4-phenylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 16537910
2-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 9407437
2-[2-[(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile
CID 4787349
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 4814030

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylbenzonitrile?
The IUPAC name of 5-nitro-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylbenzonitrile (CID 9110374) is 5-nitro-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylbenzonitrile.
What is the SMILES notation for 5-nitro-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylbenzonitrile?
The canonical SMILES for 5-nitro-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylbenzonitrile is C=CCn1c(Sc2ccc([N+](=O)[O-])cc2C#N)nc2ccccc2c1=O.
What is the InChIKey of 5-nitro-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylbenzonitrile?
The InChIKey is IMKMJGVGHZJOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O3S/c1-2-9-21-17(23)14-5-3-4-6-15(14)20-18(21)26-16-8-7-13(22(24)25)10-12(16)11-19/h2-8,10H,1,9H2.
What are the key properties of 5-nitro-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylbenzonitrile?
5-nitro-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylbenzonitrile has a molecular weight of 364.39 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylbenzonitrile is sourced from PubChem (CID 9110374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).