4-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]benzaldehyde

C16H12N2O2S — CID 136713861

IUPAC4-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]benzaldehyde
SMILESO=Cc1ccc(SCc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C16H12N2O2S/c19-9-11-5-7-12(8-6-11)21-10-15-17-14-4-2-1-3-13(14)16(20)18-15/h1-9H,10H2,(H,17,18,20)
InChIKeyTVOOYAHAGHXUKU-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.03
Rot. Bonds4

About 4-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]benzaldehyde

4-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]benzaldehyde (PubChem CID 136713861) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]benzaldehyde.

Molecular Properties

Compound Name4-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]benzaldehyde
PubChem CID136713861
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name4-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]benzaldehyde
SMILESO=Cc1ccc(SCc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C16H12N2O2S/c19-9-11-5-7-12(8-6-11)21-10-15-17-14-4-2-1-3-13(14)16(20)18-15/h1-9H,10H2,(H,17,18,20)
InChIKeyTVOOYAHAGHXUKU-UHFFFAOYSA-N
XLogP3.03
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-3H-quinazolin-4-one
CID 136713863
2-[(2-fluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135808810
2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 135519433
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135467192
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 167961936
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135766712
2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride
CID 137032189
2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135467291
2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 175701929
2-[[ethyl-[2-(4-methylphenyl)sulfanylethyl]amino]methyl]-3H-quinazolin-4-one
CID 135808168
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135467361
2-[(4-chlorophenyl)methylsulfanylmethyl]-3H-quinazolin-4-one
CID 135729485

Frequently Asked Questions

What is the IUPAC name of 4-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]benzaldehyde?
The IUPAC name of 4-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]benzaldehyde (CID 136713861) is 4-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]benzaldehyde.
What is the SMILES notation for 4-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]benzaldehyde?
The canonical SMILES for 4-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]benzaldehyde is O=Cc1ccc(SCc2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of 4-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]benzaldehyde?
The InChIKey is TVOOYAHAGHXUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c19-9-11-5-7-12(8-6-11)21-10-15-17-14-4-2-1-3-13(14)16(20)18-15/h1-9H,10H2,(H,17,18,20).
What are the key properties of 4-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]benzaldehyde?
4-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]benzaldehyde has a molecular weight of 296.35 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]benzaldehyde is sourced from PubChem (CID 136713861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).