3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)thiophene-2-carboxamide

C10H8N4O2S2 — CID 114913782

IUPAC3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)thiophene-2-carboxamide
SMILESO=C(Nc1nnns1)c1sccc1C#CCCO
InChIInChI=1S/C10H8N4O2S2/c15-5-2-1-3-7-4-6-17-8(7)9(16)11-10-12-13-14-18-10/h4,6,15H,2,5H2,(H,11,12,14,16)
InChIKeyDRFRMZLEINDSLS-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.98
Rot. Bonds3

About 3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)thiophene-2-carboxamide

3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)thiophene-2-carboxamide (PubChem CID 114913782) has the molecular formula C10H8N4O2S2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)thiophene-2-carboxamide
PubChem CID114913782
Molecular FormulaC10H8N4O2S2
Molecular Weight280.33 g/mol
Exact Mass280.01
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)thiophene-2-carboxamide
SMILESO=C(Nc1nnns1)c1sccc1C#CCCO
InChIInChI=1S/C10H8N4O2S2/c15-5-2-1-3-7-4-6-17-8(7)9(16)11-10-12-13-14-18-10/h4,6,15H,2,5H2,(H,11,12,14,16)
InChIKeyDRFRMZLEINDSLS-UHFFFAOYSA-N
XLogP0.98
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxybut-1-ynyl)-N-pyridin-4-ylthiophene-2-carboxamide
CID 63797936
3-(4-hydroxybut-1-ynyl)-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide
CID 63796576
N-(3,5-difluorophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 63796739
3-amino-N-(thiatriazol-5-yl)thiophene-2-carboxamide
CID 114911590
N-(4-cyanophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 63797438
3-(4-hydroxybut-1-ynyl)-N-(3-methyl-1,2-oxazol-5-yl)thiophene-2-carboxamide
CID 55239540
N-(2,4-dichlorophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 63797772
3-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide
CID 63797586
N-(3-fluoro-5-methylphenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 79046243
N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 106346941
3-(4-hydroxybut-1-ynyl)-N-[2-(1,3-thiazol-2-yl)ethyl]thiophene-2-carboxamide
CID 63797533
3-(4-hydroxybut-1-ynyl)-N-[(1-methylcyclopropyl)methyl]thiophene-2-carboxamide
CID 114101672

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)thiophene-2-carboxamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)thiophene-2-carboxamide (CID 114913782) is 3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)thiophene-2-carboxamide is O=C(Nc1nnns1)c1sccc1C#CCCO.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)thiophene-2-carboxamide?
The InChIKey is DRFRMZLEINDSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O2S2/c15-5-2-1-3-7-4-6-17-8(7)9(16)11-10-12-13-14-18-10/h4,6,15H,2,5H2,(H,11,12,14,16).
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)thiophene-2-carboxamide?
3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)thiophene-2-carboxamide has a molecular weight of 280.33 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 114913782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).