5-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

C12H10N4O3S4 — CID 2458943

IUPAC5-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCSc1nnc(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)s1
InChIInChI=1S/C12H10N4O3S4/c1-4-6-8(17)13-5(14-9(6)22-7(4)10(18)19)3-21-12-16-15-11(20-2)23-12/h3H2,1-2H3,(H,18,19)(H,13,14,17)
InChIKeyPOWPXUKZIIURCK-UHFFFAOYSA-N
MW386.51 g/mol
LogP2.86
Rot. Bonds5

About 5-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

5-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 2458943) has the molecular formula C12H10N4O3S4 and a molecular weight of 386.51 g/mol. Its IUPAC name is 5-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID2458943
Molecular FormulaC12H10N4O3S4
Molecular Weight386.51 g/mol
Exact Mass385.96
IUPAC Name5-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCSc1nnc(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)s1
InChIInChI=1S/C12H10N4O3S4/c1-4-6-8(17)13-5(14-9(6)22-7(4)10(18)19)3-21-12-16-15-11(20-2)23-12/h3H2,1-2H3,(H,18,19)(H,13,14,17)
InChIKeyPOWPXUKZIIURCK-UHFFFAOYSA-N
XLogP2.86
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-Methyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]thieno[2,3-d]pyrimidine-2-carboxylic acid
CID 2400438
2-(2-ethoxy-2-oxoethyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2144617
2,3,5-Trimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 3245705
2,5-dimethyl-4-oxo-3H,4H-thieno(2,3-d)pyrimidine-6-carboxylic acid
CID 714490
5-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2458945
2-(methoxymethyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 15025807
2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 75357542
methyl 2,5-dimethyl-4-oxo-3H,4H-thieno(2,3-d)pyrimidine-6-carboxylate
CID 2431651
2-[6-(methoxycarbonyl)-2-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-5-yl]acetic acid
CID 7063832
5-Methyl-4-oxo-2-(prop-2-yn-1-ylsulfanyl)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 16637350
5-methyl-4-oxo-2-propan-2-yl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 25512185
5-Methyl-4-oxo-2-(prop-2-en-1-ylsulfanyl)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 1902868

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 2458943) is 5-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is CSc1nnc(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)s1.
What is the InChIKey of 5-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is POWPXUKZIIURCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3S4/c1-4-6-8(17)13-5(14-9(6)22-7(4)10(18)19)3-21-12-16-15-11(20-2)23-12/h3H2,1-2H3,(H,18,19)(H,13,14,17).
What are the key properties of 5-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
5-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 386.51 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 2458943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).