[2-(thiadiazol-4-yl)phenyl] thiophene-2-carboxylate

C13H8N2O2S2 — CID 1471814

IUPAC[2-(thiadiazol-4-yl)phenyl] thiophene-2-carboxylate
SMILESO=C(Oc1ccccc1-c1csnn1)c1cccs1
InChIInChI=1S/C13H8N2O2S2/c16-13(12-6-3-7-18-12)17-11-5-2-1-4-9(11)10-8-19-15-14-10/h1-8H
InChIKeyMKTQHRDZDUIKGE-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.49
Rot. Bonds3

About [2-(thiadiazol-4-yl)phenyl] thiophene-2-carboxylate

[2-(thiadiazol-4-yl)phenyl] thiophene-2-carboxylate (PubChem CID 1471814) has the molecular formula C13H8N2O2S2 and a molecular weight of 288.35 g/mol. Its IUPAC name is [2-(thiadiazol-4-yl)phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(thiadiazol-4-yl)phenyl] thiophene-2-carboxylate
PubChem CID1471814
Molecular FormulaC13H8N2O2S2
Molecular Weight288.35 g/mol
Exact Mass288.00
IUPAC Name[2-(thiadiazol-4-yl)phenyl] thiophene-2-carboxylate
SMILESO=C(Oc1ccccc1-c1csnn1)c1cccs1
InChIInChI=1S/C13H8N2O2S2/c16-13(12-6-3-7-18-12)17-11-5-2-1-4-9(11)10-8-19-15-14-10/h1-8H
InChIKeyMKTQHRDZDUIKGE-UHFFFAOYSA-N
XLogP3.49
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(thiadiazol-4-yl)phenyl] thiophene-2-carboxylate?
The IUPAC name of [2-(thiadiazol-4-yl)phenyl] thiophene-2-carboxylate (CID 1471814) is [2-(thiadiazol-4-yl)phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-(thiadiazol-4-yl)phenyl] thiophene-2-carboxylate?
The canonical SMILES for [2-(thiadiazol-4-yl)phenyl] thiophene-2-carboxylate is O=C(Oc1ccccc1-c1csnn1)c1cccs1.
What is the InChIKey of [2-(thiadiazol-4-yl)phenyl] thiophene-2-carboxylate?
The InChIKey is MKTQHRDZDUIKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O2S2/c16-13(12-6-3-7-18-12)17-11-5-2-1-4-9(11)10-8-19-15-14-10/h1-8H.
What are the key properties of [2-(thiadiazol-4-yl)phenyl] thiophene-2-carboxylate?
[2-(thiadiazol-4-yl)phenyl] thiophene-2-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(thiadiazol-4-yl)phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 1471814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).