ethyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate

C12H14N2O3S2 — CID 719217

IUPACethyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C12H14N2O3S2/c1-4-17-8(15)5-18-12-13-10(16)9-6(2)7(3)19-11(9)14-12/h4-5H2,1-3H3,(H,13,14,16)
InChIKeyKPLIILSPLZUFTC-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.26
Rot. Bonds4

About ethyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate

ethyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 719217) has the molecular formula C12H14N2O3S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is ethyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
PubChem CID719217
Molecular FormulaC12H14N2O3S2
Molecular Weight298.39 g/mol
Exact Mass298.04
IUPAC Nameethyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C12H14N2O3S2/c1-4-17-8(15)5-18-12-13-10(16)9-6(2)7(3)19-11(9)14-12/h4-5H2,1-3H3,(H,13,14,16)
InChIKeyKPLIILSPLZUFTC-UHFFFAOYSA-N
XLogP2.26
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate 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

5,6-dimethyl-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 403053
5,6-dimethyl-2-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 674097
2,5,6-trimethyl-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 857577
Ethyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 704289
2-ethylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 767975
2-[(4-Hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(pyrrolidin-1-yl)ethanone
CID 829354
ethyl 4-[(4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanoate
CID 1580733
Ethyl 4-((5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)thio)butanoate
CID 2131479
N-allyl-2-[(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2131481
Ethyl 5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-2-carboxylate
CID 3236101
2-(Methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ol
CID 742749
(4-Hydroxy-5,6-dimethyl-thieno[2,3-d]pyrimidin-2-ylsulfanyl)-acetic acid
CID 729499

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate (CID 719217) is ethyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate is CCOC(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1.
What is the InChIKey of ethyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is KPLIILSPLZUFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S2/c1-4-17-8(15)5-18-12-13-10(16)9-6(2)7(3)19-11(9)14-12/h4-5H2,1-3H3,(H,13,14,16).
What are the key properties of ethyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate?
ethyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 298.39 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 719217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).