2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid

C13H11N3O2S3 — CID 39158939

IUPAC2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1sc2ncnc(SCc3nc(C(=O)O)cs3)c2c1C
InChIInChI=1S/C13H11N3O2S3/c1-6-7(2)21-12-10(6)11(14-5-15-12)20-4-9-16-8(3-19-9)13(17)18/h3,5H,4H2,1-2H3,(H,17,18)
InChIKeyCYECPMKCAWGXKZ-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.76
Rot. Bonds4

About 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid

2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 39158939) has the molecular formula C13H11N3O2S3 and a molecular weight of 337.45 g/mol. Its IUPAC name is 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID39158939
Molecular FormulaC13H11N3O2S3
Molecular Weight337.45 g/mol
Exact Mass337.00
IUPAC Name2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1sc2ncnc(SCc3nc(C(=O)O)cs3)c2c1C
InChIInChI=1S/C13H11N3O2S3/c1-6-7(2)21-12-10(6)11(14-5-15-12)20-4-9-16-8(3-19-9)13(17)18/h3,5H,4H2,1-2H3,(H,17,18)
InChIKeyCYECPMKCAWGXKZ-UHFFFAOYSA-N
XLogP3.76
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanol
CID 43384938
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7826447
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 24557845
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone
CID 798359
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 1412618
[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32971255
3-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid
CID 122111899
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-methylphenyl)ethanone
CID 2908327
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2377719
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(1-phenylethyl)acetamide
CID 4131791
4-[(2,5-dimethylphenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 936504
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 17431173

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid (CID 39158939) is 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid is Cc1sc2ncnc(SCc3nc(C(=O)O)cs3)c2c1C.
What is the InChIKey of 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CYECPMKCAWGXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S3/c1-6-7(2)21-12-10(6)11(14-5-15-12)20-4-9-16-8(3-19-9)13(17)18/h3,5H,4H2,1-2H3,(H,17,18).
What are the key properties of 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid?
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 337.45 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 39158939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).