(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate

C15H11FN2O3S2 — CID 135677116

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate
SMILESO=C(CSc1ccc(F)cc1)OCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C15H11FN2O3S2/c16-9-1-3-10(4-2-9)23-8-13(19)21-7-12-17-11-5-6-22-14(11)15(20)18-12/h1-6H,7-8H2,(H,17,18,20)
InChIKeyZZHQRJBOABSZBP-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.96
Rot. Bonds5

About (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate (PubChem CID 135677116) has the molecular formula C15H11FN2O3S2 and a molecular weight of 350.40 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate
PubChem CID135677116
Molecular FormulaC15H11FN2O3S2
Molecular Weight350.40 g/mol
Exact Mass350.02
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate
SMILESO=C(CSc1ccc(F)cc1)OCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C15H11FN2O3S2/c16-9-1-3-10(4-2-9)23-8-13(19)21-7-12-17-11-5-6-22-14(11)15(20)18-12/h1-6H,7-8H2,(H,17,18,20)
InChIKeyZZHQRJBOABSZBP-UHFFFAOYSA-N
XLogP2.96
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate (CID 135677116) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate is O=C(CSc1ccc(F)cc1)OCc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate?
The InChIKey is ZZHQRJBOABSZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3S2/c16-9-1-3-10(4-2-9)23-8-13(19)21-7-12-17-11-5-6-22-14(11)15(20)18-12/h1-6H,7-8H2,(H,17,18,20).
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate has a molecular weight of 350.40 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 135677116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).