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

C17H16N2O5S — CID 28889894

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCOc1ccc(Cc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)cc1OC
InChIInChI=1S/C17H16N2O5S/c1-8-13-15(20)18-12(19-16(13)25-14(8)17(21)22)7-9-4-5-10(23-2)11(6-9)24-3/h4-6H,7H2,1-3H3,(H,21,22)(H,18,19,20)
InChIKeyISKHCXOFBZMAGB-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.60
Rot. Bonds5

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

2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 28889894) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID28889894
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCOc1ccc(Cc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)cc1OC
InChIInChI=1S/C17H16N2O5S/c1-8-13-15(20)18-12(19-16(13)25-14(8)17(21)22)7-9-4-5-10(23-2)11(6-9)24-3/h4-6H,7H2,1-3H3,(H,21,22)(H,18,19,20)
InChIKeyISKHCXOFBZMAGB-UHFFFAOYSA-N
XLogP2.60
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid with MolForge

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Related Compounds

2-methylpropyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28889889
2-[(3,4-dimethoxyphenyl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28889896
2-[(3-ethoxycarbonylphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 68664528
2-benzyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24548566
2-(furan-3-ylmethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 68663373
10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2411459
methyl 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
5-(4-chlorophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889882
2-[(3,4-dimethoxyphenyl)methyl]-5-(2-methoxy-5-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890011
2-[(E)-2-(4-methoxy-3-propoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 8602244
2-benzyl-N-[1-(2-methoxyphenyl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24544935
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 8602161

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 28889894) is 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is COc1ccc(Cc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is ISKHCXOFBZMAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-8-13-15(20)18-12(19-16(13)25-14(8)17(21)22)7-9-4-5-10(23-2)11(6-9)24-3/h4-6H,7H2,1-3H3,(H,21,22)(H,18,19,20).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 360.39 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 28889894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).