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

C13H15NO2S2 — CID 103064444

IUPAC5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)thiophene-3-carboxamide
SMILESO=C(NC1CCSC1)c1csc(C#CCCO)c1
InChIInChI=1S/C13H15NO2S2/c15-5-2-1-3-12-7-10(8-18-12)13(16)14-11-4-6-17-9-11/h7-8,11,15H,2,4-6,9H2,(H,14,16)
InChIKeyMRRDFJROCBHLNB-UHFFFAOYSA-N
MW281.40 g/mol
LogP1.72
Rot. Bonds3

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

5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)thiophene-3-carboxamide (PubChem CID 103064444) has the molecular formula C13H15NO2S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)thiophene-3-carboxamide
PubChem CID103064444
Molecular FormulaC13H15NO2S2
Molecular Weight281.40 g/mol
Exact Mass281.05
IUPAC Name5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)thiophene-3-carboxamide
SMILESO=C(NC1CCSC1)c1csc(C#CCCO)c1
InChIInChI=1S/C13H15NO2S2/c15-5-2-1-3-12-7-10(8-18-12)13(16)14-11-4-6-17-9-11/h7-8,11,15H,2,4-6,9H2,(H,14,16)
InChIKeyMRRDFJROCBHLNB-UHFFFAOYSA-N
XLogP1.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)thiophene-3-carboxamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)thiophene-3-carboxamide (CID 103064444) is 5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)thiophene-3-carboxamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)thiophene-3-carboxamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)thiophene-3-carboxamide is O=C(NC1CCSC1)c1csc(C#CCCO)c1.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)thiophene-3-carboxamide?
The InChIKey is MRRDFJROCBHLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S2/c15-5-2-1-3-12-7-10(8-18-12)13(16)14-11-4-6-17-9-11/h7-8,11,15H,2,4-6,9H2,(H,14,16).
What are the key properties of 5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)thiophene-3-carboxamide?
5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)thiophene-3-carboxamide has a molecular weight of 281.40 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)thiophene-3-carboxamide is sourced from PubChem (CID 103064444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).