5-(3-hydroxyprop-1-ynyl)-N-[(1-methylsulfanylcyclopropyl)methyl]thiophene-3-carboxamide

C13H15NO2S2 — CID 114117453

IUPAC5-(3-hydroxyprop-1-ynyl)-N-[(1-methylsulfanylcyclopropyl)methyl]thiophene-3-carboxamide
SMILESCSC1(CNC(=O)c2csc(C#CCO)c2)CC1
InChIInChI=1S/C13H15NO2S2/c1-17-13(4-5-13)9-14-12(16)10-7-11(18-8-10)3-2-6-15/h7-8,15H,4-6,9H2,1H3,(H,14,16)
InChIKeyAEGXZWCPSCXEBA-UHFFFAOYSA-N
MW281.40 g/mol
LogP1.72
Rot. Bonds4

About 5-(3-hydroxyprop-1-ynyl)-N-[(1-methylsulfanylcyclopropyl)methyl]thiophene-3-carboxamide

5-(3-hydroxyprop-1-ynyl)-N-[(1-methylsulfanylcyclopropyl)methyl]thiophene-3-carboxamide (PubChem CID 114117453) has the molecular formula C13H15NO2S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-N-[(1-methylsulfanylcyclopropyl)methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-N-[(1-methylsulfanylcyclopropyl)methyl]thiophene-3-carboxamide
PubChem CID114117453
Molecular FormulaC13H15NO2S2
Molecular Weight281.40 g/mol
Exact Mass281.05
IUPAC Name5-(3-hydroxyprop-1-ynyl)-N-[(1-methylsulfanylcyclopropyl)methyl]thiophene-3-carboxamide
SMILESCSC1(CNC(=O)c2csc(C#CCO)c2)CC1
InChIInChI=1S/C13H15NO2S2/c1-17-13(4-5-13)9-14-12(16)10-7-11(18-8-10)3-2-6-15/h7-8,15H,4-6,9H2,1H3,(H,14,16)
InChIKeyAEGXZWCPSCXEBA-UHFFFAOYSA-N
XLogP1.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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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Related Compounds

5-(3-hydroxyprop-1-ynyl)-N-(1-methylcyclohexyl)thiophene-3-carboxamide
CID 79696223
5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylphenyl)thiophene-3-carboxamide
CID 79693003
5-(3-hydroxyprop-1-ynyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)thiophene-3-carboxamide
CID 79696155
5-(3-hydroxyprop-1-ynyl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
CID 79693657
5-(3-hydroxyprop-1-ynyl)-N-[(3-methylcyclopentyl)methyl]thiophene-3-carboxamide
CID 107414953
5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-3-carboxamide
CID 79696359
5-(3-hydroxyprop-1-ynyl)-N-[2-(trifluoromethylsulfanyl)ethyl]thiophene-3-carboxamide
CID 106432441
5-(3-hydroxyprop-1-ynyl)-N-pentan-3-ylthiophene-3-carboxamide
CID 79694004
N-[2-(2-amino-2-oxoethoxy)ethyl]-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 106240619
N-[1-(4-fluorophenyl)ethyl]-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79690063
N-[2-(ethylsulfamoyl)ethyl]-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 106342102
N-(4-fluorophenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79696600

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-N-[(1-methylsulfanylcyclopropyl)methyl]thiophene-3-carboxamide?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-N-[(1-methylsulfanylcyclopropyl)methyl]thiophene-3-carboxamide (CID 114117453) is 5-(3-hydroxyprop-1-ynyl)-N-[(1-methylsulfanylcyclopropyl)methyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-N-[(1-methylsulfanylcyclopropyl)methyl]thiophene-3-carboxamide?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-N-[(1-methylsulfanylcyclopropyl)methyl]thiophene-3-carboxamide is CSC1(CNC(=O)c2csc(C#CCO)c2)CC1.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-N-[(1-methylsulfanylcyclopropyl)methyl]thiophene-3-carboxamide?
The InChIKey is AEGXZWCPSCXEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S2/c1-17-13(4-5-13)9-14-12(16)10-7-11(18-8-10)3-2-6-15/h7-8,15H,4-6,9H2,1H3,(H,14,16).
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-N-[(1-methylsulfanylcyclopropyl)methyl]thiophene-3-carboxamide?
5-(3-hydroxyprop-1-ynyl)-N-[(1-methylsulfanylcyclopropyl)methyl]thiophene-3-carboxamide has a molecular weight of 281.40 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-ynyl)-N-[(1-methylsulfanylcyclopropyl)methyl]thiophene-3-carboxamide is sourced from PubChem (CID 114117453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).