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

C13H12N4O3S2 — CID 167768143

IUPACethyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(Cc3nncs3)[nH]c(=O)c2c1C
InChIInChI=1S/C13H12N4O3S2/c1-3-20-13(19)10-6(2)9-11(18)15-7(16-12(9)22-10)4-8-17-14-5-21-8/h5H,3-4H2,1-2H3,(H,15,16,18)
InChIKeyQALXLROYSQKXQR-UHFFFAOYSA-N
MW336.40 g/mol
LogP1.91
Rot. Bonds4

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

ethyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 167768143) has the molecular formula C13H12N4O3S2 and a molecular weight of 336.40 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID167768143
Molecular FormulaC13H12N4O3S2
Molecular Weight336.40 g/mol
Exact Mass336.04
IUPAC Nameethyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(Cc3nncs3)[nH]c(=O)c2c1C
InChIInChI=1S/C13H12N4O3S2/c1-3-20-13(19)10-6(2)9-11(18)15-7(16-12(9)22-10)4-8-17-14-5-21-8/h5H,3-4H2,1-2H3,(H,15,16,18)
InChIKeyQALXLROYSQKXQR-UHFFFAOYSA-N
XLogP1.91
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-methyl-4-oxo-2-(sulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2160992
ethyl 2-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103936
methyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8025240
ethyl 5-methyl-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 69074958
ethyl 5-methyl-2-[(4-methylpyridin-1-ium-1-yl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8827175
2-[(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfonyl]acetic acid
CID 2077652
ethyl 2-(1-hydroxyethenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 143679539
ethyl 5-methyl-2-[2-(2-methylfuran-3-yl)-2-oxoethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 60518710
2-[(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfonyl]acetate
CID 2077651
ethyl 2-[(4-chlorophenoxy)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 14572217
ethyl 2-[(benzylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46015470
ethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 69074521

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 167768143) is ethyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(Cc3nncs3)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is QALXLROYSQKXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3S2/c1-3-20-13(19)10-6(2)9-11(18)15-7(16-12(9)22-10)4-8-17-14-5-21-8/h5H,3-4H2,1-2H3,(H,15,16,18).
What are the key properties of ethyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 336.40 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 167768143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).