4-(1-carboxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

C12H12N2O4S2 — CID 64668107

IUPAC4-(1-carboxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCC(Sc1ncnc2sc(C(=O)O)c(C)c12)C(=O)O
InChIInChI=1S/C12H12N2O4S2/c1-3-6(11(15)16)19-9-7-5(2)8(12(17)18)20-10(7)14-4-13-9/h4,6H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDAZYAABRKDCXTF-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.65
Rot. Bonds5

About 4-(1-carboxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

4-(1-carboxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 64668107) has the molecular formula C12H12N2O4S2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-(1-carboxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-(1-carboxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID64668107
Molecular FormulaC12H12N2O4S2
Molecular Weight312.37 g/mol
Exact Mass312.02
IUPAC Name4-(1-carboxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCC(Sc1ncnc2sc(C(=O)O)c(C)c12)C(=O)O
InChIInChI=1S/C12H12N2O4S2/c1-3-6(11(15)16)19-9-7-5(2)8(12(17)18)20-10(7)14-4-13-9/h4,6H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDAZYAABRKDCXTF-UHFFFAOYSA-N
XLogP2.65
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(methoxymethylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 65365705
4-(2,3-dihydroxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 79682367
4-(5-bromopyrimidin-4-yl)sulfanyl-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 66343204
5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 115942144
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoic acid
CID 3471376
2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354905
2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylbutanoic acid
CID 102686173
4-[(3-hydroxy-2-methylpropyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 65035176
4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 95221860
4-(cyclopentylmethoxy)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 66323880
4-(difluoromethylsulfanyl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 2099930
(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7887273

Frequently Asked Questions

What is the IUPAC name of 4-(1-carboxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-(1-carboxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 64668107) is 4-(1-carboxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-(1-carboxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-(1-carboxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is CCC(Sc1ncnc2sc(C(=O)O)c(C)c12)C(=O)O.
What is the InChIKey of 4-(1-carboxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is DAZYAABRKDCXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S2/c1-3-6(11(15)16)19-9-7-5(2)8(12(17)18)20-10(7)14-4-13-9/h4,6H,3H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-(1-carboxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
4-(1-carboxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-carboxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 64668107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).