ethyl 3-[[5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate

C14H18N2O3S — CID 79990765

IUPACethyl 3-[[5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1cc(C)c(C#CCN)s1
InChIInChI=1S/C14H18N2O3S/c1-3-19-13(17)6-8-16-14(18)12-9-10(2)11(20-12)5-4-7-15/h9H,3,6-8,15H2,1-2H3,(H,16,18)
InChIKeyGTSCHKQERYXPDU-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.05
Rot. Bonds5

About ethyl 3-[[5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate

ethyl 3-[[5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate (PubChem CID 79990765) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is ethyl 3-[[5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate
PubChem CID79990765
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Nameethyl 3-[[5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1cc(C)c(C#CCN)s1
InChIInChI=1S/C14H18N2O3S/c1-3-19-13(17)6-8-16-14(18)12-9-10(2)11(20-12)5-4-7-15/h9H,3,6-8,15H2,1-2H3,(H,16,18)
InChIKeyGTSCHKQERYXPDU-UHFFFAOYSA-N
XLogP1.05
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[[5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate with MolForge

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Related Compounds

5-(3-aminoprop-1-ynyl)-N-(4-methoxybutyl)-4-methylthiophene-2-carboxamide
CID 79990221
5-(3-aminoprop-1-ynyl)-4-methyl-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
CID 79990588
5-(3-aminoprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylthiophene-2-carboxamide
CID 104764946
5-(3-aminoprop-1-ynyl)-4-methyl-N-(4-methylpentyl)thiophene-2-carboxamide
CID 79990142
5-(3-aminoprop-1-ynyl)-N-(2-cyclopentylethyl)-4-methylthiophene-2-carboxamide
CID 79990485
5-(3-aminoprop-1-ynyl)-4-methyl-N-(2-pyrazol-1-ylethyl)thiophene-2-carboxamide
CID 79990488
5-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-3-yl)-4-methylthiophene-2-carboxamide
CID 79990424
5-(3-aminoprop-1-ynyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methylthiophene-2-carboxamide
CID 79998550
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-propylthiophene-2-carboxamide
CID 79982122
5-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-methylthiophene-2-carboxamide
CID 79976618
5-(3-aminoprop-1-ynyl)-N-cyclopentyl-4-methylthiophene-2-carboxamide
CID 79989786
5-(3-aminoprop-1-ynyl)-N-(2,2-dicyclopropylethyl)-4-methylthiophene-2-carboxamide
CID 79998554

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate (CID 79990765) is ethyl 3-[[5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)c1cc(C)c(C#CCN)s1.
What is the InChIKey of ethyl 3-[[5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate?
The InChIKey is GTSCHKQERYXPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-3-19-13(17)6-8-16-14(18)12-9-10(2)11(20-12)5-4-7-15/h9H,3,6-8,15H2,1-2H3,(H,16,18).
What are the key properties of ethyl 3-[[5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate?
ethyl 3-[[5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate has a molecular weight of 294.38 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate is sourced from PubChem (CID 79990765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).