2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid

C10H12N2O5S — CID 7585603

IUPAC2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
SMILESCCOC(=O)c1c(SCC(=O)O)nc(=O)[nH]c1C
InChIInChI=1S/C10H12N2O5S/c1-3-17-9(15)7-5(2)11-10(16)12-8(7)18-4-6(13)14/h3-4H2,1-2H3,(H,13,14)(H,11,12,16)
InChIKeyCIBDIJPBIZNBNL-UHFFFAOYSA-N
MW272.28 g/mol
LogP0.43
Rot. Bonds5

About 2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid

2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid (PubChem CID 7585603) has the molecular formula C10H12N2O5S and a molecular weight of 272.28 g/mol. Its IUPAC name is 2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
PubChem CID7585603
Molecular FormulaC10H12N2O5S
Molecular Weight272.28 g/mol
Exact Mass272.05
IUPAC Name2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
SMILESCCOC(=O)c1c(SCC(=O)O)nc(=O)[nH]c1C
InChIInChI=1S/C10H12N2O5S/c1-3-17-9(15)7-5(2)11-10(16)12-8(7)18-4-6(13)14/h3-4H2,1-2H3,(H,13,14)(H,11,12,16)
InChIKeyCIBDIJPBIZNBNL-UHFFFAOYSA-N
XLogP0.43
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid (CID 7585603) is 2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid is CCOC(=O)c1c(SCC(=O)O)nc(=O)[nH]c1C.
What is the InChIKey of 2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
The InChIKey is CIBDIJPBIZNBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5S/c1-3-17-9(15)7-5(2)11-10(16)12-8(7)18-4-6(13)14/h3-4H2,1-2H3,(H,13,14)(H,11,12,16).
What are the key properties of 2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid has a molecular weight of 272.28 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid is sourced from PubChem (CID 7585603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).