3-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-thiophen-3-ylethyl)benzamide

C17H17NO2S — CID 81459214

IUPAC3-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-thiophen-3-ylethyl)benzamide
SMILESCc1ccc(C(=O)NC(C)c2ccsc2)cc1C#CCO
InChIInChI=1S/C17H17NO2S/c1-12-5-6-15(10-14(12)4-3-8-19)17(20)18-13(2)16-7-9-21-11-16/h5-7,9-11,13,19H,8H2,1-2H3,(H,18,20)
InChIKeyBCZBNWQBUYGUKU-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.89
Rot. Bonds3

About 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-thiophen-3-ylethyl)benzamide

3-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-thiophen-3-ylethyl)benzamide (PubChem CID 81459214) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-thiophen-3-ylethyl)benzamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-thiophen-3-ylethyl)benzamide
PubChem CID81459214
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name3-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-thiophen-3-ylethyl)benzamide
SMILESCc1ccc(C(=O)NC(C)c2ccsc2)cc1C#CCO
InChIInChI=1S/C17H17NO2S/c1-12-5-6-15(10-14(12)4-3-8-19)17(20)18-13(2)16-7-9-21-11-16/h5-7,9-11,13,19H,8H2,1-2H3,(H,18,20)
InChIKeyBCZBNWQBUYGUKU-UHFFFAOYSA-N
XLogP2.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.89
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

3-(3-hydroxyprop-1-ynyl)-N-(1-thiophen-3-ylethyl)thiophene-2-carboxamide
CID 63796815
3-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-4-methylbenzamide
CID 81476031
5-amino-2-methyl-N-(1-thiophen-3-ylethyl)benzamide
CID 55122397
4-(bromomethyl)-N-(1-thiophen-3-ylethyl)benzamide
CID 102851621
3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 81459602
3-amino-4-chloro-N-(1-thiophen-3-ylethyl)benzamide
CID 62840598
3-(3-aminoprop-1-ynyl)-N-(3,3-dimethylbutan-2-yl)-4-methylbenzamide
CID 104829639
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(1-thiophen-3-ylethyl)benzamide
CID 62842856
5-bromo-N-(1-thiophen-3-ylethyl)thiophene-3-carboxamide
CID 55209412
2-chloro-N-(1-thiophen-3-ylethyl)acetamide
CID 62842251
3-(3-aminoprop-1-ynyl)-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-methylbenzamide
CID 81459237
N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide
CID 106098173

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-thiophen-3-ylethyl)benzamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-thiophen-3-ylethyl)benzamide (CID 81459214) is 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-thiophen-3-ylethyl)benzamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-thiophen-3-ylethyl)benzamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-thiophen-3-ylethyl)benzamide is Cc1ccc(C(=O)NC(C)c2ccsc2)cc1C#CCO.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-thiophen-3-ylethyl)benzamide?
The InChIKey is BCZBNWQBUYGUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-12-5-6-15(10-14(12)4-3-8-19)17(20)18-13(2)16-7-9-21-11-16/h5-7,9-11,13,19H,8H2,1-2H3,(H,18,20).
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-thiophen-3-ylethyl)benzamide?
3-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-thiophen-3-ylethyl)benzamide has a molecular weight of 299.40 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-thiophen-3-ylethyl)benzamide is sourced from PubChem (CID 81459214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).