2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one

C17H12N4O2S — CID 135543455

IUPAC2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCc2nnc(-c3ccccc3)o2)nc2ccccc12
InChIInChI=1S/C17H12N4O2S/c22-15-12-8-4-5-9-13(12)18-17(19-15)24-10-14-20-21-16(23-14)11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19,22)
InChIKeyWKWBINASSMSCNH-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.27
Rot. Bonds4

About 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one

2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one (PubChem CID 135543455) has the molecular formula C17H12N4O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one
PubChem CID135543455
Molecular FormulaC17H12N4O2S
Molecular Weight336.38 g/mol
Exact Mass336.07
IUPAC Name2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCc2nnc(-c3ccccc3)o2)nc2ccccc12
InChIInChI=1S/C17H12N4O2S/c22-15-12-8-4-5-9-13(12)18-17(19-15)24-10-14-20-21-16(23-14)11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19,22)
InChIKeyWKWBINASSMSCNH-UHFFFAOYSA-N
XLogP3.27
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one
CID 162676807
4-[5-(1H-benzimidazol-2-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenol
CID 135923343
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 653645
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136797619
2-(1H-benzimidazol-2-ylsulfanylmethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 35431011
2-[(4-methylquinolin-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 2456270
2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one
CID 136741692
6-methyl-5-[(2S)-2-methylbutyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 40882097
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one
CID 136741690
3-(3,5-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 2647350
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate
CID 39920834
2-(1H-benzimidazol-3-ium-2-ylmethylsulfanyl)-3H-quinazolin-4-one
CID 135538272

Frequently Asked Questions

What is the IUPAC name of 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one (CID 135543455) is 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one is O=c1[nH]c(SCc2nnc(-c3ccccc3)o2)nc2ccccc12.
What is the InChIKey of 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one?
The InChIKey is WKWBINASSMSCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2S/c22-15-12-8-4-5-9-13(12)18-17(19-15)24-10-14-20-21-16(23-14)11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19,22).
What are the key properties of 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one?
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one has a molecular weight of 336.38 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135543455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).