(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate

C17H15FN2O3S2 — CID 16571286

IUPAC(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate
SMILESCc1sc2nc(COC(=O)CSc3ccc(F)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H15FN2O3S2/c1-9-10(2)25-17-15(9)16(22)19-13(20-17)7-23-14(21)8-24-12-5-3-11(18)4-6-12/h3-6H,7-8H2,1-2H3,(H,19,20,22)
InChIKeyYLFNYNWVGDKHIN-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.58
Rot. Bonds5

About (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate (PubChem CID 16571286) has the molecular formula C17H15FN2O3S2 and a molecular weight of 378.45 g/mol. Its IUPAC name is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate
PubChem CID16571286
Molecular FormulaC17H15FN2O3S2
Molecular Weight378.45 g/mol
Exact Mass378.05
IUPAC Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate
SMILESCc1sc2nc(COC(=O)CSc3ccc(F)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H15FN2O3S2/c1-9-10(2)25-17-15(9)16(22)19-13(20-17)7-23-14(21)8-24-12-5-3-11(18)4-6-12/h3-6H,7-8H2,1-2H3,(H,19,20,22)
InChIKeyYLFNYNWVGDKHIN-UHFFFAOYSA-N
XLogP3.58
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate?
The IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate (CID 16571286) is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate.
What is the SMILES notation for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate?
The canonical SMILES for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate is Cc1sc2nc(COC(=O)CSc3ccc(F)cc3)[nH]c(=O)c2c1C.
What is the InChIKey of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate?
The InChIKey is YLFNYNWVGDKHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3S2/c1-9-10(2)25-17-15(9)16(22)19-13(20-17)7-23-14(21)8-24-12-5-3-11(18)4-6-12/h3-6H,7-8H2,1-2H3,(H,19,20,22).
What are the key properties of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate?
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate has a molecular weight of 378.45 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 16571286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).