2-[3-(2,2-difluoroethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid

C12H12F2N2O3S2 — CID 115407865

IUPAC2-[3-(2,2-difluoroethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
SMILESCc1sc2nc(SCC(=O)O)n(CC(F)F)c(=O)c2c1C
InChIInChI=1S/C12H12F2N2O3S2/c1-5-6(2)21-10-9(5)11(19)16(3-7(13)14)12(15-10)20-4-8(17)18/h7H,3-4H2,1-2H3,(H,17,18)
InChIKeySOWQLCGXLVSJNH-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.52
Rot. Bonds5

About 2-[3-(2,2-difluoroethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid

2-[3-(2,2-difluoroethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 115407865) has the molecular formula C12H12F2N2O3S2 and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-[3-(2,2-difluoroethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-(2,2-difluoroethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
PubChem CID115407865
Molecular FormulaC12H12F2N2O3S2
Molecular Weight334.37 g/mol
Exact Mass334.03
IUPAC Name2-[3-(2,2-difluoroethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
SMILESCc1sc2nc(SCC(=O)O)n(CC(F)F)c(=O)c2c1C
InChIInChI=1S/C12H12F2N2O3S2/c1-5-6(2)21-10-9(5)11(19)16(3-7(13)14)12(15-10)20-4-8(17)18/h7H,3-4H2,1-2H3,(H,17,18)
InChIKeySOWQLCGXLVSJNH-UHFFFAOYSA-N
XLogP2.52
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-(2,2-difluoroethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

N'-acetyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide
CID 7896233
3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 84602918
3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 2064169
3-ethyl-5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 84602913
N-[(2R)-butan-2-yl]-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2491812
2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 6955930
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2492013
2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 2659769
2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 7896293
2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7739501
(2S)-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide
CID 8986018
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-heptan-2-ylacetamide
CID 78682808

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-difluoroethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[3-(2,2-difluoroethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid (CID 115407865) is 2-[3-(2,2-difluoroethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-(2,2-difluoroethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[3-(2,2-difluoroethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid is Cc1sc2nc(SCC(=O)O)n(CC(F)F)c(=O)c2c1C.
What is the InChIKey of 2-[3-(2,2-difluoroethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is SOWQLCGXLVSJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3S2/c1-5-6(2)21-10-9(5)11(19)16(3-7(13)14)12(15-10)20-4-8(17)18/h7H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 2-[3-(2,2-difluoroethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid?
2-[3-(2,2-difluoroethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 334.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-difluoroethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 115407865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).