2-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid

C14H14N2O3S — CID 28690277

IUPAC2-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid
SMILESO=C(O)Cc1c[nH]c(=S)n(CCc2ccccc2)c1=O
InChIInChI=1S/C14H14N2O3S/c17-12(18)8-11-9-15-14(20)16(13(11)19)7-6-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,15,20)(H,17,18)
InChIKeyOEEWBEJXXDXHPL-UHFFFAOYSA-N
MW290.34 g/mol
LogP1.78
Rot. Bonds5

About 2-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid

2-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid (PubChem CID 28690277) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid
PubChem CID28690277
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name2-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid
SMILESO=C(O)Cc1c[nH]c(=S)n(CCc2ccccc2)c1=O
InChIInChI=1S/C14H14N2O3S/c17-12(18)8-11-9-15-14(20)16(13(11)19)7-6-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,15,20)(H,17,18)
InChIKeyOEEWBEJXXDXHPL-UHFFFAOYSA-N
XLogP1.78
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid (CID 28690277) is 2-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid is O=C(O)Cc1c[nH]c(=S)n(CCc2ccccc2)c1=O.
What is the InChIKey of 2-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid?
The InChIKey is OEEWBEJXXDXHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c17-12(18)8-11-9-15-14(20)16(13(11)19)7-6-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,15,20)(H,17,18).
What are the key properties of 2-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid?
2-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid has a molecular weight of 290.34 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 28690277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).