2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetic acid

C13H14N2O3S2 — CID 696833

IUPAC2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetic acid
SMILESC=CCn1c(SCC(=O)O)nc2sc(CC)cc2c1=O
InChIInChI=1S/C13H14N2O3S2/c1-3-5-15-12(18)9-6-8(4-2)20-11(9)14-13(15)19-7-10(16)17/h3,6H,1,4-5,7H2,2H3,(H,16,17)
InChIKeyJCFQCYKGYJKHQL-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.38
Rot. Bonds6

About 2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetic acid

2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetic acid (PubChem CID 696833) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetic acid
PubChem CID696833
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC Name2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetic acid
SMILESC=CCn1c(SCC(=O)O)nc2sc(CC)cc2c1=O
InChIInChI=1S/C13H14N2O3S2/c1-3-5-15-12(18)9-6-8(4-2)20-11(9)14-13(15)19-7-10(16)17/h3,6H,1,4-5,7H2,2H3,(H,16,17)
InChIKeyJCFQCYKGYJKHQL-UHFFFAOYSA-N
XLogP2.38
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetic acid (CID 696833) is 2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetic acid is C=CCn1c(SCC(=O)O)nc2sc(CC)cc2c1=O.
What is the InChIKey of 2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetic acid?
The InChIKey is JCFQCYKGYJKHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S2/c1-3-5-15-12(18)9-6-8(4-2)20-11(9)14-13(15)19-7-10(16)17/h3,6H,1,4-5,7H2,2H3,(H,16,17).
What are the key properties of 2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetic acid?
2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetic acid has a molecular weight of 310.40 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetic acid is sourced from PubChem (CID 696833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).