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

C17H16N2O3S2 — CID 2121598

IUPAC2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1ccc(C)c(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)c1
InChIInChI=1S/C17H16N2O3S2/c1-8-4-5-9(2)11(6-8)23-7-12-18-15(20)13-10(3)14(17(21)22)24-16(13)19-12/h4-6H,7H2,1-3H3,(H,21,22)(H,18,19,20)
InChIKeyRJMDXFZYQNDCER-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.90
Rot. Bonds4

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

2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 2121598) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID2121598
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC Name2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1ccc(C)c(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)c1
InChIInChI=1S/C17H16N2O3S2/c1-8-4-5-9(2)11(6-8)23-7-12-18-15(20)13-10(3)14(17(21)22)24-16(13)19-12/h4-6H,7H2,1-3H3,(H,21,22)(H,18,19,20)
InChIKeyRJMDXFZYQNDCER-UHFFFAOYSA-N
XLogP3.90
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 4268222
2-[(2,5-dimethylphenyl)sulfanylmethyl]-N-methoxy-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 33103689
N-(cyclopropylmethyl)-2-[(2,5-dimethylphenyl)sulfanylmethyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 86939966
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24598817
2-[(2,5-dimethylphenyl)sulfanylmethyl]-N-[(3-methoxyphenyl)methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 32800931
2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-6-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 55849415
[(1R,2R)-2-(dimethylamino)cyclohexyl] 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid
CID 167838334
tert-butyl 3-(3,4-difluorophenyl)-4-[2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]piperazine-1-carboxylate
CID 166345201
methyl 2-[(2-fluorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8585091
N-(2,4-dimethylphenyl)-5-methyl-4-oxo-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 60564162
2-(furan-3-ylmethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 68663373
2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28889894

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 2121598) is 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1ccc(C)c(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is RJMDXFZYQNDCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-8-4-5-9(2)11(6-8)23-7-12-18-15(20)13-10(3)14(17(21)22)24-16(13)19-12/h4-6H,7H2,1-3H3,(H,21,22)(H,18,19,20).
What are the key properties of 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 360.46 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 2121598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).