3-cyclopropyl-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one

C17H14N2O4S — CID 162671537

IUPAC3-cyclopropyl-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one
SMILESO=c1cc(CSc2nc3ccccc3c(=O)n2C2CC2)occ1O
InChIInChI=1S/C17H14N2O4S/c20-14-7-11(23-8-15(14)21)9-24-17-18-13-4-2-1-3-12(13)16(22)19(17)10-5-6-10/h1-4,7-8,10,21H,5-6,9H2
InChIKeyVNZMQDRLQUNSGZ-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.68
Rot. Bonds4

About 3-cyclopropyl-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one

3-cyclopropyl-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 162671537) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is 3-cyclopropyl-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one
PubChem CID162671537
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name3-cyclopropyl-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one
SMILESO=c1cc(CSc2nc3ccccc3c(=O)n2C2CC2)occ1O
InChIInChI=1S/C17H14N2O4S/c20-14-7-11(23-8-15(14)21)9-24-17-18-13-4-2-1-3-12(13)16(22)19(17)10-5-6-10/h1-4,7-8,10,21H,5-6,9H2
InChIKeyVNZMQDRLQUNSGZ-UHFFFAOYSA-N
XLogP2.68
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-bromophenyl)-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one
CID 162668686
3-cyclopropyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 9381565
3-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 9381572
3-cyclopropyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 8979691
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-cyclopropylquinazolin-4-one
CID 8980128
3-cyclopropyl-2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 7029190
3-cyclopropyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 18203552
4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N-phenylbenzamide
CID 37166055
3-cyclopropyl-2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 8980119
4-[(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzamide
CID 27350175
3-cyclopentyl-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 16578648
3-cyclopropyl-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 8981120

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-cyclopropyl-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one (CID 162671537) is 3-cyclopropyl-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-cyclopropyl-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-cyclopropyl-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one is O=c1cc(CSc2nc3ccccc3c(=O)n2C2CC2)occ1O.
What is the InChIKey of 3-cyclopropyl-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is VNZMQDRLQUNSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c20-14-7-11(23-8-15(14)21)9-24-17-18-13-4-2-1-3-12(13)16(22)19(17)10-5-6-10/h1-4,7-8,10,21H,5-6,9H2.
What are the key properties of 3-cyclopropyl-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one?
3-cyclopropyl-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 342.38 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 162671537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).