5-(4-hydroxybut-1-ynyl)-N-[(2-methylphenyl)methyl]thiophene-3-carboxamide

C17H17NO2S — CID 79689878

IUPAC5-(4-hydroxybut-1-ynyl)-N-[(2-methylphenyl)methyl]thiophene-3-carboxamide
SMILESCc1ccccc1CNC(=O)c1csc(C#CCCO)c1
InChIInChI=1S/C17H17NO2S/c1-13-6-2-3-7-14(13)11-18-17(20)15-10-16(21-12-15)8-4-5-9-19/h2-3,6-7,10,12,19H,5,9,11H2,1H3,(H,18,20)
InChIKeyTWNHIVIPQVULQR-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.72
Rot. Bonds4

About 5-(4-hydroxybut-1-ynyl)-N-[(2-methylphenyl)methyl]thiophene-3-carboxamide

5-(4-hydroxybut-1-ynyl)-N-[(2-methylphenyl)methyl]thiophene-3-carboxamide (PubChem CID 79689878) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-N-[(2-methylphenyl)methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-N-[(2-methylphenyl)methyl]thiophene-3-carboxamide
PubChem CID79689878
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name5-(4-hydroxybut-1-ynyl)-N-[(2-methylphenyl)methyl]thiophene-3-carboxamide
SMILESCc1ccccc1CNC(=O)c1csc(C#CCCO)c1
InChIInChI=1S/C17H17NO2S/c1-13-6-2-3-7-14(13)11-18-17(20)15-10-16(21-12-15)8-4-5-9-19/h2-3,6-7,10,12,19H,5,9,11H2,1H3,(H,18,20)
InChIKeyTWNHIVIPQVULQR-UHFFFAOYSA-N
XLogP2.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-fluorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79692432
N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 115991510
5-(3-aminoprop-1-ynyl)-N-[2-(2-methylphenyl)ethyl]thiophene-3-carboxamide
CID 79756423
5-(4-hydroxybut-1-ynyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-3-carboxamide
CID 79696704
N-(3-fluoropropyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 114267123
5-(4-hydroxybut-1-ynyl)-N-(3-methylsulfanylpropyl)thiophene-3-carboxamide
CID 79695901
5-(4-hydroxybut-1-ynyl)-N-[2-(methylsulfamoyl)ethyl]thiophene-3-carboxamide
CID 106342094
N-(cyclopentylmethyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79696333
5-(4-hydroxybut-1-ynyl)-N-(3-methoxy-2-methylpropyl)thiophene-3-carboxamide
CID 79696362
1-N,3-N-bis[(2-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109054196
N-(2-chloro-5-methylphenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 107629697
5-(4-hydroxybut-1-ynyl)-N-(5,5,5-trifluoropentyl)thiophene-3-carboxamide
CID 115521794

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-[(2-methylphenyl)methyl]thiophene-3-carboxamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-[(2-methylphenyl)methyl]thiophene-3-carboxamide (CID 79689878) is 5-(4-hydroxybut-1-ynyl)-N-[(2-methylphenyl)methyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-N-[(2-methylphenyl)methyl]thiophene-3-carboxamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-N-[(2-methylphenyl)methyl]thiophene-3-carboxamide is Cc1ccccc1CNC(=O)c1csc(C#CCCO)c1.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-N-[(2-methylphenyl)methyl]thiophene-3-carboxamide?
The InChIKey is TWNHIVIPQVULQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-13-6-2-3-7-14(13)11-18-17(20)15-10-16(21-12-15)8-4-5-9-19/h2-3,6-7,10,12,19H,5,9,11H2,1H3,(H,18,20).
What are the key properties of 5-(4-hydroxybut-1-ynyl)-N-[(2-methylphenyl)methyl]thiophene-3-carboxamide?
5-(4-hydroxybut-1-ynyl)-N-[(2-methylphenyl)methyl]thiophene-3-carboxamide has a molecular weight of 299.40 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybut-1-ynyl)-N-[(2-methylphenyl)methyl]thiophene-3-carboxamide is sourced from PubChem (CID 79689878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).