5-nitro-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylbenzonitrile

C18H14N4O3S — CID 8000217

IUPAC5-nitro-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylbenzonitrile
SMILESCCCn1c(Sc2ccc([N+](=O)[O-])cc2C#N)nc2ccccc2c1=O
InChIInChI=1S/C18H14N4O3S/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/h3-8,10H,2,9H2,1H3
InChIKeyCGPCIDDLOJVMGW-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.74
Rot. Bonds5

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

5-nitro-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylbenzonitrile (PubChem CID 8000217) has the molecular formula C18H14N4O3S and a molecular weight of 366.40 g/mol. Its IUPAC name is 5-nitro-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name5-nitro-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylbenzonitrile
PubChem CID8000217
Molecular FormulaC18H14N4O3S
Molecular Weight366.40 g/mol
Exact Mass366.08
IUPAC Name5-nitro-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylbenzonitrile
SMILESCCCn1c(Sc2ccc([N+](=O)[O-])cc2C#N)nc2ccccc2c1=O
InChIInChI=1S/C18H14N4O3S/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/h3-8,10H,2,9H2,1H3
InChIKeyCGPCIDDLOJVMGW-UHFFFAOYSA-N
XLogP3.74
TPSA101.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.74
H-Bond Donors ≤ 50
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

5-nitro-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylbenzonitrile
CID 9110374
2-[(4-amino-6-nitro-2-oxo-1H-quinolin-3-yl)sulfanyl]-3-propylquinazolin-4-one
CID 4611695
(2S)-N-(2-cyanophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 9329785
N-(2-bromo-4-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 35638396
N-(2-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329962
3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4813629
N-butyl-4-nitro-N-[1-(4-oxo-3-propylquinazolin-2-yl)ethyl]benzamide
CID 42713290
3-(3,3-diethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5158909
2-ethylsulfanyl-5-nitrobenzonitrile
CID 57448181
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 4782041
2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-3-propylquinazolin-4-one
CID 16961593
2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzonitrile
CID 17221362

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylbenzonitrile?
The IUPAC name of 5-nitro-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylbenzonitrile (CID 8000217) is 5-nitro-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylbenzonitrile.
What is the SMILES notation for 5-nitro-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylbenzonitrile?
The canonical SMILES for 5-nitro-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylbenzonitrile is CCCn1c(Sc2ccc([N+](=O)[O-])cc2C#N)nc2ccccc2c1=O.
What is the InChIKey of 5-nitro-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylbenzonitrile?
The InChIKey is CGPCIDDLOJVMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S/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/h3-8,10H,2,9H2,1H3.
What are the key properties of 5-nitro-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylbenzonitrile?
5-nitro-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylbenzonitrile has a molecular weight of 366.40 g/mol, XLogP of 3.74, 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-propylquinazolin-2-yl)sulfanylbenzonitrile is sourced from PubChem (CID 8000217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).