(5-hydroxy-4-oxopyran-2-yl)methyl 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate

C17H14N2O6S — CID 91962399

IUPAC(5-hydroxy-4-oxopyran-2-yl)methyl 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate
SMILESCn1c(SCC(=O)OCc2cc(=O)c(O)co2)nc2ccccc2c1=O
InChIInChI=1S/C17H14N2O6S/c1-19-16(23)11-4-2-3-5-12(11)18-17(19)26-9-15(22)25-7-10-6-13(20)14(21)8-24-10/h2-6,8,21H,7,9H2,1H3
InChIKeyCFFLLGZOPCQYLL-UHFFFAOYSA-N
MW374.37 g/mol
LogP1.43
Rot. Bonds5

About (5-hydroxy-4-oxopyran-2-yl)methyl 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate

(5-hydroxy-4-oxopyran-2-yl)methyl 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate (PubChem CID 91962399) has the molecular formula C17H14N2O6S and a molecular weight of 374.37 g/mol. Its IUPAC name is (5-hydroxy-4-oxopyran-2-yl)methyl 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name(5-hydroxy-4-oxopyran-2-yl)methyl 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate
PubChem CID91962399
Molecular FormulaC17H14N2O6S
Molecular Weight374.37 g/mol
Exact Mass374.06
IUPAC Name(5-hydroxy-4-oxopyran-2-yl)methyl 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate
SMILESCn1c(SCC(=O)OCc2cc(=O)c(O)co2)nc2ccccc2c1=O
InChIInChI=1S/C17H14N2O6S/c1-19-16(23)11-4-2-3-5-12(11)18-17(19)26-9-15(22)25-7-10-6-13(20)14(21)8-24-10/h2-6,8,21H,7,9H2,1H3
InChIKeyCFFLLGZOPCQYLL-UHFFFAOYSA-N
XLogP1.43
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-4-oxopyran-2-yl)methyl 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate?
The IUPAC name of (5-hydroxy-4-oxopyran-2-yl)methyl 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate (CID 91962399) is (5-hydroxy-4-oxopyran-2-yl)methyl 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate.
What is the SMILES notation for (5-hydroxy-4-oxopyran-2-yl)methyl 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate?
The canonical SMILES for (5-hydroxy-4-oxopyran-2-yl)methyl 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate is Cn1c(SCC(=O)OCc2cc(=O)c(O)co2)nc2ccccc2c1=O.
What is the InChIKey of (5-hydroxy-4-oxopyran-2-yl)methyl 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate?
The InChIKey is CFFLLGZOPCQYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6S/c1-19-16(23)11-4-2-3-5-12(11)18-17(19)26-9-15(22)25-7-10-6-13(20)14(21)8-24-10/h2-6,8,21H,7,9H2,1H3.
What are the key properties of (5-hydroxy-4-oxopyran-2-yl)methyl 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate?
(5-hydroxy-4-oxopyran-2-yl)methyl 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate has a molecular weight of 374.37 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-4-oxopyran-2-yl)methyl 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate is sourced from PubChem (CID 91962399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).