4-(2,3-dihydroxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

C11H12N2O4S2 — CID 79682367

IUPAC4-(2,3-dihydroxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(SCC(O)CO)c12
InChIInChI=1S/C11H12N2O4S2/c1-5-7-9(18-3-6(15)2-14)12-4-13-10(7)19-8(5)11(16)17/h4,6,14-15H,2-3H2,1H3,(H,16,17)
InChIKeyVLBZKFOTZBGWGR-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.14
Rot. Bonds5

About 4-(2,3-dihydroxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

4-(2,3-dihydroxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 79682367) has the molecular formula C11H12N2O4S2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-dihydroxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID79682367
Molecular FormulaC11H12N2O4S2
Molecular Weight300.36 g/mol
Exact Mass300.02
IUPAC Name4-(2,3-dihydroxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(SCC(O)CO)c12
InChIInChI=1S/C11H12N2O4S2/c1-5-7-9(18-3-6(15)2-14)12-4-13-10(7)19-8(5)11(16)17/h4,6,14-15H,2-3H2,1H3,(H,16,17)
InChIKeyVLBZKFOTZBGWGR-UHFFFAOYSA-N
XLogP1.14
TPSA103.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-(methoxymethylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 65365705
4-(1-carboxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 64668107
5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 115942144
4-(5-bromopyrimidin-4-yl)sulfanyl-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 66343204
4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 95221860
4-[(3-hydroxy-2-methylpropyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 65035176
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide
CID 166191465
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanol
CID 43384938
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7212273
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2536623
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 4875922
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid
CID 39158939

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-(2,3-dihydroxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 79682367) is 4-(2,3-dihydroxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-(2,3-dihydroxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-(2,3-dihydroxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2ncnc(SCC(O)CO)c12.
What is the InChIKey of 4-(2,3-dihydroxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is VLBZKFOTZBGWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S2/c1-5-7-9(18-3-6(15)2-14)12-4-13-10(7)19-8(5)11(16)17/h4,6,14-15H,2-3H2,1H3,(H,16,17).
What are the key properties of 4-(2,3-dihydroxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
4-(2,3-dihydroxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 79682367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).