5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-3-carboxamide

C12H15NO4S2 — CID 79696359

IUPAC5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-3-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)c1csc(C#CCO)c1
InChIInChI=1S/C12H15NO4S2/c1-19(16,17)7-3-5-13-12(15)10-8-11(18-9-10)4-2-6-14/h8-9,14H,3,5-7H2,1H3,(H,13,15)
InChIKeyAEDARZZFGMOQPC-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.26
Rot. Bonds5

About 5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-3-carboxamide

5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-3-carboxamide (PubChem CID 79696359) has the molecular formula C12H15NO4S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-3-carboxamide
PubChem CID79696359
Molecular FormulaC12H15NO4S2
Molecular Weight301.39 g/mol
Exact Mass301.04
IUPAC Name5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-3-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)c1csc(C#CCO)c1
InChIInChI=1S/C12H15NO4S2/c1-19(16,17)7-3-5-13-12(15)10-8-11(18-9-10)4-2-6-14/h8-9,14H,3,5-7H2,1H3,(H,13,15)
InChIKeyAEDARZZFGMOQPC-UHFFFAOYSA-N
XLogP0.26
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-3-carboxamide?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-3-carboxamide (CID 79696359) is 5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-3-carboxamide.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-3-carboxamide?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-3-carboxamide is CS(=O)(=O)CCCNC(=O)c1csc(C#CCO)c1.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-3-carboxamide?
The InChIKey is AEDARZZFGMOQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S2/c1-19(16,17)7-3-5-13-12(15)10-8-11(18-9-10)4-2-6-14/h8-9,14H,3,5-7H2,1H3,(H,13,15).
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-3-carboxamide?
5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-3-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-3-carboxamide is sourced from PubChem (CID 79696359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).