methyl 2-hydroxy-4-oxo-7-pyrimidin-5-ylthiochromene-3-carboxylate

C15H10N2O4S — CID 67421385

IUPACmethyl 2-hydroxy-4-oxo-7-pyrimidin-5-ylthiochromene-3-carboxylate
SMILESCOC(=O)c1c(O)sc2cc(-c3cncnc3)ccc2c1=O
InChIInChI=1S/C15H10N2O4S/c1-21-14(19)12-13(18)10-3-2-8(4-11(10)22-15(12)20)9-5-16-7-17-6-9/h2-7,20H,1H3
InChIKeyRZYZXIIMICAZGT-UHFFFAOYSA-N
MW314.32 g/mol
LogP2.21
Rot. Bonds2

About methyl 2-hydroxy-4-oxo-7-pyrimidin-5-ylthiochromene-3-carboxylate

methyl 2-hydroxy-4-oxo-7-pyrimidin-5-ylthiochromene-3-carboxylate (PubChem CID 67421385) has the molecular formula C15H10N2O4S and a molecular weight of 314.32 g/mol. Its IUPAC name is methyl 2-hydroxy-4-oxo-7-pyrimidin-5-ylthiochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-oxo-7-pyrimidin-5-ylthiochromene-3-carboxylate
PubChem CID67421385
Molecular FormulaC15H10N2O4S
Molecular Weight314.32 g/mol
Exact Mass314.04
IUPAC Namemethyl 2-hydroxy-4-oxo-7-pyrimidin-5-ylthiochromene-3-carboxylate
SMILESCOC(=O)c1c(O)sc2cc(-c3cncnc3)ccc2c1=O
InChIInChI=1S/C15H10N2O4S/c1-21-14(19)12-13(18)10-3-2-8(4-11(10)22-15(12)20)9-5-16-7-17-6-9/h2-7,20H,1H3
InChIKeyRZYZXIIMICAZGT-UHFFFAOYSA-N
XLogP2.21
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-oxo-7-pyrimidin-5-ylthiochromene-3-carboxylate?
The IUPAC name of methyl 2-hydroxy-4-oxo-7-pyrimidin-5-ylthiochromene-3-carboxylate (CID 67421385) is methyl 2-hydroxy-4-oxo-7-pyrimidin-5-ylthiochromene-3-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-4-oxo-7-pyrimidin-5-ylthiochromene-3-carboxylate?
The canonical SMILES for methyl 2-hydroxy-4-oxo-7-pyrimidin-5-ylthiochromene-3-carboxylate is COC(=O)c1c(O)sc2cc(-c3cncnc3)ccc2c1=O.
What is the InChIKey of methyl 2-hydroxy-4-oxo-7-pyrimidin-5-ylthiochromene-3-carboxylate?
The InChIKey is RZYZXIIMICAZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O4S/c1-21-14(19)12-13(18)10-3-2-8(4-11(10)22-15(12)20)9-5-16-7-17-6-9/h2-7,20H,1H3.
What are the key properties of methyl 2-hydroxy-4-oxo-7-pyrimidin-5-ylthiochromene-3-carboxylate?
methyl 2-hydroxy-4-oxo-7-pyrimidin-5-ylthiochromene-3-carboxylate has a molecular weight of 314.32 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-oxo-7-pyrimidin-5-ylthiochromene-3-carboxylate is sourced from PubChem (CID 67421385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).