ethyl 3-[(5-chlorothiadiazol-4-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C13H11ClN4O3S2 — CID 55411800

IUPACethyl 3-[(5-chlorothiadiazol-4-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(Cc3nnsc3Cl)c(=O)c2c1C
InChIInChI=1S/C13H11ClN4O3S2/c1-3-21-13(20)9-6(2)8-11(22-9)15-5-18(12(8)19)4-7-10(14)23-17-16-7/h5H,3-4H2,1-2H3
InChIKeyMGVMKULQWRWCDU-UHFFFAOYSA-N
MW370.84 g/mol
LogP2.50
Rot. Bonds4

About ethyl 3-[(5-chlorothiadiazol-4-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-[(5-chlorothiadiazol-4-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 55411800) has the molecular formula C13H11ClN4O3S2 and a molecular weight of 370.84 g/mol. Its IUPAC name is ethyl 3-[(5-chlorothiadiazol-4-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(5-chlorothiadiazol-4-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID55411800
Molecular FormulaC13H11ClN4O3S2
Molecular Weight370.84 g/mol
Exact Mass370.00
IUPAC Nameethyl 3-[(5-chlorothiadiazol-4-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(Cc3nnsc3Cl)c(=O)c2c1C
InChIInChI=1S/C13H11ClN4O3S2/c1-3-21-13(20)9-6(2)8-11(22-9)15-5-18(12(8)19)4-7-10(14)23-17-16-7/h5H,3-4H2,1-2H3
InChIKeyMGVMKULQWRWCDU-UHFFFAOYSA-N
XLogP2.50
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[(5-chlorothiadiazol-4-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 38924545
ethyl 5-methyl-4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 4281945
ethyl 3-[(2-ethoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 8535172
ethyl 3-[2-[(2S)-butan-2-yl]oxy-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1167133
ethyl 3-[3-(2,6-dichloroanilino)-3-oxopropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 55482037
ethyl 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 60515854
ethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1188995
ethyl 3-[(2-bromo-4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 134011607
ethyl 5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 1078234
ethyl 5-methyl-4-oxo-3-[2-(4-propoxyphenoxy)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 8535164
ethyl 3-[2-(2-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1078227
ethyl 3-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 78765364

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-chlorothiadiazol-4-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-[(5-chlorothiadiazol-4-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 55411800) is ethyl 3-[(5-chlorothiadiazol-4-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-[(5-chlorothiadiazol-4-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-[(5-chlorothiadiazol-4-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncn(Cc3nnsc3Cl)c(=O)c2c1C.
What is the InChIKey of ethyl 3-[(5-chlorothiadiazol-4-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is MGVMKULQWRWCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O3S2/c1-3-21-13(20)9-6(2)8-11(22-9)15-5-18(12(8)19)4-7-10(14)23-17-16-7/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 3-[(5-chlorothiadiazol-4-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-[(5-chlorothiadiazol-4-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 370.84 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-chlorothiadiazol-4-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 55411800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).