5-methyl-4-(3,4,5-trimethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylic acid

C17H17N3O5S — CID 22582739

IUPAC5-methyl-4-(3,4,5-trimethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCOc1cc(Nc2ncnc3sc(C(=O)O)c(C)c23)cc(OC)c1OC
InChIInChI=1S/C17H17N3O5S/c1-8-12-15(18-7-19-16(12)26-14(8)17(21)22)20-9-5-10(23-2)13(25-4)11(6-9)24-3/h5-7H,1-4H3,(H,21,22)(H,18,19,20)
InChIKeyCYPITNQSXVVTCM-UHFFFAOYSA-N
MW375.41 g/mol
LogP3.47
Rot. Bonds6

About 5-methyl-4-(3,4,5-trimethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylic acid

5-methyl-4-(3,4,5-trimethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 22582739) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is 5-methyl-4-(3,4,5-trimethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-(3,4,5-trimethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID22582739
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Name5-methyl-4-(3,4,5-trimethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCOc1cc(Nc2ncnc3sc(C(=O)O)c(C)c23)cc(OC)c1OC
InChIInChI=1S/C17H17N3O5S/c1-8-12-15(18-7-19-16(12)26-14(8)17(21)22)20-9-5-10(23-2)13(25-4)11(6-9)24-3/h5-7H,1-4H3,(H,21,22)(H,18,19,20)
InChIKeyCYPITNQSXVVTCM-UHFFFAOYSA-N
XLogP3.47
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-(2-methoxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855583
2-methoxyethyl 4-(3,4-dimethoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012054
4-[4-(carboxymethyl)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855407
5-methyl-4-(4-piperidin-1-ylanilino)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855759
4-(2,3-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855419
dimethyl 5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 21009163
methyl 4-(4-chloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998710
methyl 4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58413295
propan-2-yl 4-(3,5-dichloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998739
2-methoxyethyl 4-anilino-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012399
4-[[6-(2-methoxyethoxycarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 21012322
4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 95221860

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(3,4,5-trimethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-methyl-4-(3,4,5-trimethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 22582739) is 5-methyl-4-(3,4,5-trimethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-methyl-4-(3,4,5-trimethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-methyl-4-(3,4,5-trimethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylic acid is COc1cc(Nc2ncnc3sc(C(=O)O)c(C)c23)cc(OC)c1OC.
What is the InChIKey of 5-methyl-4-(3,4,5-trimethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is CYPITNQSXVVTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-8-12-15(18-7-19-16(12)26-14(8)17(21)22)20-9-5-10(23-2)13(25-4)11(6-9)24-3/h5-7H,1-4H3,(H,21,22)(H,18,19,20).
What are the key properties of 5-methyl-4-(3,4,5-trimethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylic acid?
5-methyl-4-(3,4,5-trimethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 375.41 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(3,4,5-trimethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 22582739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).