methyl 5-[(5-methyl-2-oxo-1H-pyrimidin-6-yl)sulfanylmethyl]furan-2-carboxylate

C12H12N2O4S — CID 30595792

IUPACmethyl 5-[(5-methyl-2-oxo-1H-pyrimidin-6-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2[nH]c(=O)ncc2C)o1
InChIInChI=1S/C12H12N2O4S/c1-7-5-13-12(16)14-10(7)19-6-8-3-4-9(18-8)11(15)17-2/h3-5H,6H2,1-2H3,(H,13,14,16)
InChIKeyNNOWBSSSCFBACJ-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.75
Rot. Bonds4

About methyl 5-[(5-methyl-2-oxo-1H-pyrimidin-6-yl)sulfanylmethyl]furan-2-carboxylate

methyl 5-[(5-methyl-2-oxo-1H-pyrimidin-6-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 30595792) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is methyl 5-[(5-methyl-2-oxo-1H-pyrimidin-6-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(5-methyl-2-oxo-1H-pyrimidin-6-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID30595792
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Namemethyl 5-[(5-methyl-2-oxo-1H-pyrimidin-6-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2[nH]c(=O)ncc2C)o1
InChIInChI=1S/C12H12N2O4S/c1-7-5-13-12(16)14-10(7)19-6-8-3-4-9(18-8)11(15)17-2/h3-5H,6H2,1-2H3,(H,13,14,16)
InChIKeyNNOWBSSSCFBACJ-UHFFFAOYSA-N
XLogP1.75
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-methyl-2-oxo-1H-pyrimidin-6-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(5-methyl-2-oxo-1H-pyrimidin-6-yl)sulfanylmethyl]furan-2-carboxylate (CID 30595792) is methyl 5-[(5-methyl-2-oxo-1H-pyrimidin-6-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(5-methyl-2-oxo-1H-pyrimidin-6-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(5-methyl-2-oxo-1H-pyrimidin-6-yl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2[nH]c(=O)ncc2C)o1.
What is the InChIKey of methyl 5-[(5-methyl-2-oxo-1H-pyrimidin-6-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is NNOWBSSSCFBACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-7-5-13-12(16)14-10(7)19-6-8-3-4-9(18-8)11(15)17-2/h3-5H,6H2,1-2H3,(H,13,14,16).
What are the key properties of methyl 5-[(5-methyl-2-oxo-1H-pyrimidin-6-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(5-methyl-2-oxo-1H-pyrimidin-6-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 280.31 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-methyl-2-oxo-1H-pyrimidin-6-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 30595792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).