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

C15H13NO2S2 — CID 79693003

IUPAC5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylphenyl)thiophene-3-carboxamide
SMILESCSc1cccc(NC(=O)c2csc(C#CCO)c2)c1
InChIInChI=1S/C15H13NO2S2/c1-19-13-5-2-4-12(9-13)16-15(18)11-8-14(20-10-11)6-3-7-17/h2,4-5,8-10,17H,7H2,1H3,(H,16,18)
InChIKeyZMBCHVZTVVFPHE-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.07
Rot. Bonds3

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

5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylphenyl)thiophene-3-carboxamide (PubChem CID 79693003) has the molecular formula C15H13NO2S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylphenyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylphenyl)thiophene-3-carboxamide
PubChem CID79693003
Molecular FormulaC15H13NO2S2
Molecular Weight303.41 g/mol
Exact Mass303.04
IUPAC Name5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylphenyl)thiophene-3-carboxamide
SMILESCSc1cccc(NC(=O)c2csc(C#CCO)c2)c1
InChIInChI=1S/C15H13NO2S2/c1-19-13-5-2-4-12(9-13)16-15(18)11-8-14(20-10-11)6-3-7-17/h2,4-5,8-10,17H,7H2,1H3,(H,16,18)
InChIKeyZMBCHVZTVVFPHE-UHFFFAOYSA-N
XLogP3.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.07
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

N-(3-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79695922
N-(3,4-dichlorophenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79693097
5-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylthiophene-3-carboxamide
CID 107589617
N-(1,3-benzodioxol-5-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79692605
5-(3-hydroxyprop-1-ynyl)-N-[(1-methylsulfanylcyclopropyl)methyl]thiophene-3-carboxamide
CID 114117453
4-methylsulfanyl-N-(3-methylsulfanylphenyl)benzamide
CID 9403388
5-(3-aminoprop-1-ynyl)-N-(3,4-difluorophenyl)thiophene-3-carboxamide
CID 79696592
5-(3-hydroxyprop-1-ynyl)-N-(2,3,4-trifluorophenyl)thiophene-3-carboxamide
CID 79692399
N-(2,4-difluorophenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79696601
5-(3-aminoprop-1-ynyl)-N-(3,4-dimethylphenyl)thiophene-3-carboxamide
CID 79695981
5-(3-aminoprop-1-ynyl)-N-(3-cyanophenyl)thiophene-3-carboxamide
CID 79696593
4-(methylamino)-N-(3-methylsulfanylphenyl)benzamide
CID 62185090

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylphenyl)thiophene-3-carboxamide?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylphenyl)thiophene-3-carboxamide (CID 79693003) is 5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylphenyl)thiophene-3-carboxamide.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylphenyl)thiophene-3-carboxamide?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylphenyl)thiophene-3-carboxamide is CSc1cccc(NC(=O)c2csc(C#CCO)c2)c1.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylphenyl)thiophene-3-carboxamide?
The InChIKey is ZMBCHVZTVVFPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S2/c1-19-13-5-2-4-12(9-13)16-15(18)11-8-14(20-10-11)6-3-7-17/h2,4-5,8-10,17H,7H2,1H3,(H,16,18).
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylphenyl)thiophene-3-carboxamide?
5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylphenyl)thiophene-3-carboxamide has a molecular weight of 303.41 g/mol, XLogP of 3.07, 3 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-(3-methylsulfanylphenyl)thiophene-3-carboxamide is sourced from PubChem (CID 79693003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).