4-ethyl-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide

C13H13N3O2S2 — CID 65207296

IUPAC4-ethyl-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)NCc1ccc(C#CCO)s1
InChIInChI=1S/C13H13N3O2S2/c1-2-11-12(20-16-15-11)13(18)14-8-10-6-5-9(19-10)4-3-7-17/h5-6,17H,2,7-8H2,1H3,(H,14,18)
InChIKeyQUZUESGBYKGSTF-UHFFFAOYSA-N
MW307.40 g/mol
LogP1.44
Rot. Bonds4

About 4-ethyl-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide

4-ethyl-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide (PubChem CID 65207296) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 4-ethyl-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide
PubChem CID65207296
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC Name4-ethyl-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)NCc1ccc(C#CCO)s1
InChIInChI=1S/C13H13N3O2S2/c1-2-11-12(20-16-15-11)13(18)14-8-10-6-5-9(19-10)4-3-7-17/h5-6,17H,2,7-8H2,1H3,(H,14,18)
InChIKeyQUZUESGBYKGSTF-UHFFFAOYSA-N
XLogP1.44
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide?
The IUPAC name of 4-ethyl-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide (CID 65207296) is 4-ethyl-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide.
What is the SMILES notation for 4-ethyl-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide?
The canonical SMILES for 4-ethyl-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide is CCc1nnsc1C(=O)NCc1ccc(C#CCO)s1.
What is the InChIKey of 4-ethyl-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide?
The InChIKey is QUZUESGBYKGSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c1-2-11-12(20-16-15-11)13(18)14-8-10-6-5-9(19-10)4-3-7-17/h5-6,17H,2,7-8H2,1H3,(H,14,18).
What are the key properties of 4-ethyl-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide?
4-ethyl-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide has a molecular weight of 307.40 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide is sourced from PubChem (CID 65207296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).