3-(2-methylphenyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]quinazolin-4-one

C20H14N4O3S — CID 4877135

IUPAC3-(2-methylphenyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]quinazolin-4-one
SMILESCc1ccccc1-n1c(Sc2ncccc2[N+](=O)[O-])nc2ccccc2c1=O
InChIInChI=1S/C20H14N4O3S/c1-13-7-2-5-10-16(13)23-19(25)14-8-3-4-9-15(14)22-20(23)28-18-17(24(26)27)11-6-12-21-18/h2-12H,1H3
InChIKeyKEJDSVIWDTUDPV-UHFFFAOYSA-N
MW390.42 g/mol
LogP4.15
Rot. Bonds4

About 3-(2-methylphenyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]quinazolin-4-one

3-(2-methylphenyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]quinazolin-4-one (PubChem CID 4877135) has the molecular formula C20H14N4O3S and a molecular weight of 390.42 g/mol. Its IUPAC name is 3-(2-methylphenyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]quinazolin-4-one
PubChem CID4877135
Molecular FormulaC20H14N4O3S
Molecular Weight390.42 g/mol
Exact Mass390.08
IUPAC Name3-(2-methylphenyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]quinazolin-4-one
SMILESCc1ccccc1-n1c(Sc2ncccc2[N+](=O)[O-])nc2ccccc2c1=O
InChIInChI=1S/C20H14N4O3S/c1-13-7-2-5-10-16(13)23-19(25)14-8-3-4-9-15(14)22-20(23)28-18-17(24(26)27)11-6-12-21-18/h2-12H,1H3
InChIKeyKEJDSVIWDTUDPV-UHFFFAOYSA-N
XLogP4.15
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 54.15
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

3-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylquinazolin-4-one
CID 7963162
3-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 112802334
3-(2-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 8873721
2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide
CID 6811115
1-(difluoromethyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]benzimidazole
CID 17484012
2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide
CID 46788786
diethyl-[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium chloride
CID 44656000
3-(2-methylphenyl)-2-(tetrazolo[1,5-b]pyridazin-6-ylsulfanyl)quinazolin-4-one
CID 17417028
3-(2-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)quinazolin-4-one
CID 51142904
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one
CID 3492101
2-(2-methylpropyl)-3-(2-nitrophenyl)quinazolin-4-one
CID 23877553
3-(2-chlorophenyl)-2-(2-nitrophenyl)quinazolin-4-one
CID 1417209

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]quinazolin-4-one?
The IUPAC name of 3-(2-methylphenyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]quinazolin-4-one (CID 4877135) is 3-(2-methylphenyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-methylphenyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(2-methylphenyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]quinazolin-4-one is Cc1ccccc1-n1c(Sc2ncccc2[N+](=O)[O-])nc2ccccc2c1=O.
What is the InChIKey of 3-(2-methylphenyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]quinazolin-4-one?
The InChIKey is KEJDSVIWDTUDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3S/c1-13-7-2-5-10-16(13)23-19(25)14-8-3-4-9-15(14)22-20(23)28-18-17(24(26)27)11-6-12-21-18/h2-12H,1H3.
What are the key properties of 3-(2-methylphenyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]quinazolin-4-one?
3-(2-methylphenyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]quinazolin-4-one has a molecular weight of 390.42 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]quinazolin-4-one is sourced from PubChem (CID 4877135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).