N-(1,3-benzodioxol-5-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide

C15H11NO4S — CID 79692605

IUPACN-(1,3-benzodioxol-5-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1csc(C#CCO)c1
InChIInChI=1S/C15H11NO4S/c17-5-1-2-12-6-10(8-21-12)15(18)16-11-3-4-13-14(7-11)20-9-19-13/h3-4,6-8,17H,5,9H2,(H,16,18)
InChIKeyPIOSAHJZFUNBSC-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.07
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide

N-(1,3-benzodioxol-5-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide (PubChem CID 79692605) has the molecular formula C15H11NO4S and a molecular weight of 301.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
PubChem CID79692605
Molecular FormulaC15H11NO4S
Molecular Weight301.32 g/mol
Exact Mass301.04
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1csc(C#CCO)c1
InChIInChI=1S/C15H11NO4S/c17-5-1-2-12-6-10(8-21-12)15(18)16-11-3-4-13-14(7-11)20-9-19-13/h3-4,6-8,17H,5,9H2,(H,16,18)
InChIKeyPIOSAHJZFUNBSC-UHFFFAOYSA-N
XLogP2.07
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dichlorophenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79693097
5-(3-hydroxyprop-1-ynyl)-N-(2,3,4-trifluorophenyl)thiophene-3-carboxamide
CID 79692399
N-(1,3-benzodioxol-5-yl)-3,5-dibromobenzamide
CID 107980044
N-(1,3-benzodioxol-5-yl)-4-(2-methylpropanoylamino)benzamide
CID 970946
N-(1,3-benzodioxol-5-yl)-3-(2-methylpropanoylamino)benzamide
CID 649011
4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide
CID 109046758
3-N-(1,3-benzodioxol-5-yl)-1-N-(3-cyanophenyl)benzene-1,3-dicarboxamide
CID 109057769
N-naphthalen-2-yl-1,3-benzodioxole-5-carboxamide
CID 959403
N-(1,3-benzodioxol-5-yl)-4-(methylsulfamoyl)benzamide
CID 27648630
2-amino-N-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide
CID 62787318
3-amino-N-(1,3-benzodioxol-5-yl)-4,5-dichlorobenzamide
CID 61092953
4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chlorophenyl)pyridine-2,4-dicarboxamide
CID 109092846

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide (CID 79692605) is N-(1,3-benzodioxol-5-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1csc(C#CCO)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide?
The InChIKey is PIOSAHJZFUNBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4S/c17-5-1-2-12-6-10(8-21-12)15(18)16-11-3-4-13-14(7-11)20-9-19-13/h3-4,6-8,17H,5,9H2,(H,16,18).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide has a molecular weight of 301.32 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide is sourced from PubChem (CID 79692605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).