ethyl 5-phenyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate

C16H15N5O2S2 — CID 2210287

IUPACethyl 5-phenyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nn1cnnc1
InChIInChI=1S/C16H15N5O2S2/c1-2-23-15(22)12-8-13(11-6-4-3-5-7-11)25-14(12)19-16(24)20-21-9-17-18-10-21/h3-10H,2H2,1H3,(H2,19,20,24)
InChIKeyFYNZKYPLJHPCSH-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.12
Rot. Bonds5

About ethyl 5-phenyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate

ethyl 5-phenyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 2210287) has the molecular formula C16H15N5O2S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is ethyl 5-phenyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-phenyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID2210287
Molecular FormulaC16H15N5O2S2
Molecular Weight373.46 g/mol
Exact Mass373.07
IUPAC Nameethyl 5-phenyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nn1cnnc1
InChIInChI=1S/C16H15N5O2S2/c1-2-23-15(22)12-8-13(11-6-4-3-5-7-11)25-14(12)19-16(24)20-21-9-17-18-10-21/h3-10H,2H2,1H3,(H2,19,20,24)
InChIKeyFYNZKYPLJHPCSH-UHFFFAOYSA-N
XLogP3.12
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 5-phenyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-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-phenyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-phenyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate (CID 2210287) is ethyl 5-phenyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-phenyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-phenyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nn1cnnc1.
What is the InChIKey of ethyl 5-phenyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is FYNZKYPLJHPCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2S2/c1-2-23-15(22)12-8-13(11-6-4-3-5-7-11)25-14(12)19-16(24)20-21-9-17-18-10-21/h3-10H,2H2,1H3,(H2,19,20,24).
What are the key properties of ethyl 5-phenyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate?
ethyl 5-phenyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 373.46 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 2210287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).