3-ethyl-N-[3-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide

C17H17NO2S — CID 79975769

IUPAC3-ethyl-N-[3-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide
SMILESCCc1ccsc1C(=O)Nc1cccc(C#CCCO)c1
InChIInChI=1S/C17H17NO2S/c1-2-14-9-11-21-16(14)17(20)18-15-8-5-7-13(12-15)6-3-4-10-19/h5,7-9,11-12,19H,2,4,10H2,1H3,(H,18,20)
InChIKeyFSXQFVJYBSBESF-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.30
Rot. Bonds4

About 3-ethyl-N-[3-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide

3-ethyl-N-[3-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide (PubChem CID 79975769) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-ethyl-N-[3-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[3-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide
PubChem CID79975769
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name3-ethyl-N-[3-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide
SMILESCCc1ccsc1C(=O)Nc1cccc(C#CCCO)c1
InChIInChI=1S/C17H17NO2S/c1-2-14-9-11-21-16(14)17(20)18-15-8-5-7-13(12-15)6-3-4-10-19/h5,7-9,11-12,19H,2,4,10H2,1H3,(H,18,20)
InChIKeyFSXQFVJYBSBESF-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
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-(4-hydroxybut-1-ynyl)phenyl]-1,1-dimethylurea
CID 79154315
N-[3-(4-hydroxybut-1-ynyl)phenyl]butanamide
CID 60804224
N-[3-(4-hydroxybut-1-ynyl)phenyl]-2-thiophen-3-ylacetamide
CID 60803359
2-ethoxy-N-[3-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 60803360
3-ethyl-N-(3-sulfamoylphenyl)thiophene-2-carboxamide
CID 78969242
N-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methoxypropanamide
CID 62590238
3-chloro-N-[3-(4-hydroxybut-1-ynyl)phenyl]benzamide
CID 60804759
1-tert-butyl-3-[3-(4-hydroxybut-1-ynyl)phenyl]urea
CID 60814393
N-[3-(4-hydroxybut-1-ynyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103021832
N-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 60804690
N-(3-cyanophenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63798841
3-(4-hydroxybut-1-ynyl)-N-pyridin-4-ylthiophene-2-carboxamide
CID 63797936

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[3-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 3-ethyl-N-[3-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide (CID 79975769) is 3-ethyl-N-[3-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-ethyl-N-[3-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 3-ethyl-N-[3-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide is CCc1ccsc1C(=O)Nc1cccc(C#CCCO)c1.
What is the InChIKey of 3-ethyl-N-[3-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide?
The InChIKey is FSXQFVJYBSBESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-2-14-9-11-21-16(14)17(20)18-15-8-5-7-13(12-15)6-3-4-10-19/h5,7-9,11-12,19H,2,4,10H2,1H3,(H,18,20).
What are the key properties of 3-ethyl-N-[3-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide?
3-ethyl-N-[3-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide has a molecular weight of 299.40 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[3-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 79975769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).