methyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C12H10N4O3S3 — CID 8025240

IUPACmethyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(CSc3nncs3)[nH]c(=O)c2c1C
InChIInChI=1S/C12H10N4O3S3/c1-5-7-9(17)14-6(3-20-12-16-13-4-21-12)15-10(7)22-8(5)11(18)19-2/h4H,3H2,1-2H3,(H,14,15,17)
InChIKeyNLVASSQTZOEFJT-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.22
Rot. Bonds4

About methyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate

methyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 8025240) has the molecular formula C12H10N4O3S3 and a molecular weight of 354.44 g/mol. Its IUPAC name is methyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID8025240
Molecular FormulaC12H10N4O3S3
Molecular Weight354.44 g/mol
Exact Mass353.99
IUPAC Namemethyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(CSc3nncs3)[nH]c(=O)c2c1C
InChIInChI=1S/C12H10N4O3S3/c1-5-7-9(17)14-6(3-20-12-16-13-4-21-12)15-10(7)22-8(5)11(18)19-2/h4H,3H2,1-2H3,(H,14,15,17)
InChIKeyNLVASSQTZOEFJT-UHFFFAOYSA-N
XLogP2.22
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 2-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8602593
methyl 2-[(2-fluorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8585091
ethyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 167768143
methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8784461
methyl 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
methyl 5-methyl-4-oxo-2-[(propan-2-ylamino)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 24714576
methyl 2-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2999964
methyl 2-[(butan-2-ylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 3317665
methyl 2-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8602632
ethyl 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 4268222
2-methoxyethyl 2-(2-methoxyethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868269
(7R)-7-methyl-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2460160

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 8025240) is methyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(CSc3nncs3)[nH]c(=O)c2c1C.
What is the InChIKey of methyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is NLVASSQTZOEFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3S3/c1-5-7-9(17)14-6(3-20-12-16-13-4-21-12)15-10(7)22-8(5)11(18)19-2/h4H,3H2,1-2H3,(H,14,15,17).
What are the key properties of methyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 354.44 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 8025240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).