ethyl 2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate

C13H11N3O2S3 — CID 1453094

IUPACethyl 2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1ncnc2c(-c3cccs3)nsc12
InChIInChI=1S/C13H11N3O2S3/c1-2-18-9(17)6-20-13-12-11(14-7-15-13)10(16-21-12)8-4-3-5-19-8/h3-5,7H,2,6H2,1H3
InChIKeyVAHSTSJWTLXBBJ-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.47
Rot. Bonds5

About ethyl 2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate

ethyl 2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate (PubChem CID 1453094) has the molecular formula C13H11N3O2S3 and a molecular weight of 337.45 g/mol. Its IUPAC name is ethyl 2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate
PubChem CID1453094
Molecular FormulaC13H11N3O2S3
Molecular Weight337.45 g/mol
Exact Mass337.00
IUPAC Nameethyl 2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1ncnc2c(-c3cccs3)nsc12
InChIInChI=1S/C13H11N3O2S3/c1-2-18-9(17)6-20-13-12-11(14-7-15-13)10(16-21-12)8-4-3-5-19-8/h3-5,7H,2,6H2,1H3
InChIKeyVAHSTSJWTLXBBJ-UHFFFAOYSA-N
XLogP3.47
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-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

ethyl 2-[(3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate
CID 1153171
1-(azepan-1-yl)-2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone
CID 1453107
methyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate
CID 860819
2-[[3-(4-methylphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1453072
benzyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate
CID 3177741
2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 4186347
ethyl 3-[[2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate
CID 1150088
ethyl 2-(6-iodothieno[3,2-d]pyrimidin-4-yl)sulfanylacetate
CID 56662168
N-(4-ethoxyphenyl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 5207443
ethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-7-methylthieno[3,2-d]pyrimidine-6-carboxylate
CID 66695236
N-(2-ethylphenyl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1153106
methyl 2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetate
CID 2808870

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate (CID 1453094) is ethyl 2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate is CCOC(=O)CSc1ncnc2c(-c3cccs3)nsc12.
What is the InChIKey of ethyl 2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate?
The InChIKey is VAHSTSJWTLXBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S3/c1-2-18-9(17)6-20-13-12-11(14-7-15-13)10(16-21-12)8-4-3-5-19-8/h3-5,7H,2,6H2,1H3.
What are the key properties of ethyl 2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate?
ethyl 2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate has a molecular weight of 337.45 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate is sourced from PubChem (CID 1453094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).