ethyl 5-quinazolin-4-ylsulfanyl-1,3,4-thiadiazole-2-carboxylate

C13H10N4O2S2 — CID 80610513

IUPACethyl 5-quinazolin-4-ylsulfanyl-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Sc2ncnc3ccccc23)s1
InChIInChI=1S/C13H10N4O2S2/c1-2-19-12(18)11-16-17-13(21-11)20-10-8-5-3-4-6-9(8)14-7-15-10/h3-7H,2H2,1H3
InChIKeyHQEXVMWJQJURPU-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.81
Rot. Bonds4

About ethyl 5-quinazolin-4-ylsulfanyl-1,3,4-thiadiazole-2-carboxylate

ethyl 5-quinazolin-4-ylsulfanyl-1,3,4-thiadiazole-2-carboxylate (PubChem CID 80610513) has the molecular formula C13H10N4O2S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is ethyl 5-quinazolin-4-ylsulfanyl-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-quinazolin-4-ylsulfanyl-1,3,4-thiadiazole-2-carboxylate
PubChem CID80610513
Molecular FormulaC13H10N4O2S2
Molecular Weight318.38 g/mol
Exact Mass318.02
IUPAC Nameethyl 5-quinazolin-4-ylsulfanyl-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Sc2ncnc3ccccc23)s1
InChIInChI=1S/C13H10N4O2S2/c1-2-19-12(18)11-16-17-13(21-11)20-10-8-5-3-4-6-9(8)14-7-15-10/h3-7H,2H2,1H3
InChIKeyHQEXVMWJQJURPU-UHFFFAOYSA-N
XLogP2.81
TPSA77.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 5-quinazolin-4-ylsulfanyl-1,3,4-thiadiazole-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-quinazolin-4-ylsulfanyl-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 5-quinazolin-4-ylsulfanyl-1,3,4-thiadiazole-2-carboxylate (CID 80610513) is ethyl 5-quinazolin-4-ylsulfanyl-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-quinazolin-4-ylsulfanyl-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-quinazolin-4-ylsulfanyl-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nnc(Sc2ncnc3ccccc23)s1.
What is the InChIKey of ethyl 5-quinazolin-4-ylsulfanyl-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is HQEXVMWJQJURPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S2/c1-2-19-12(18)11-16-17-13(21-11)20-10-8-5-3-4-6-9(8)14-7-15-10/h3-7H,2H2,1H3.
What are the key properties of ethyl 5-quinazolin-4-ylsulfanyl-1,3,4-thiadiazole-2-carboxylate?
ethyl 5-quinazolin-4-ylsulfanyl-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 318.38 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-quinazolin-4-ylsulfanyl-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 80610513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).