3-(3-aminoprop-1-ynyl)-N-(4-ethylphenyl)-N-methylthiophene-2-carboxamide

C17H18N2OS — CID 63799359

IUPAC3-(3-aminoprop-1-ynyl)-N-(4-ethylphenyl)-N-methylthiophene-2-carboxamide
SMILESCCc1ccc(N(C)C(=O)c2sccc2C#CCN)cc1
InChIInChI=1S/C17H18N2OS/c1-3-13-6-8-15(9-7-13)19(2)17(20)16-14(5-4-11-18)10-12-21-16/h6-10,12H,3,11,18H2,1-2H3
InChIKeyXXHREKJDIGNFBF-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.90
Rot. Bonds3

About 3-(3-aminoprop-1-ynyl)-N-(4-ethylphenyl)-N-methylthiophene-2-carboxamide

3-(3-aminoprop-1-ynyl)-N-(4-ethylphenyl)-N-methylthiophene-2-carboxamide (PubChem CID 63799359) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(4-ethylphenyl)-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(4-ethylphenyl)-N-methylthiophene-2-carboxamide
PubChem CID63799359
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(4-ethylphenyl)-N-methylthiophene-2-carboxamide
SMILESCCc1ccc(N(C)C(=O)c2sccc2C#CCN)cc1
InChIInChI=1S/C17H18N2OS/c1-3-13-6-8-15(9-7-13)19(2)17(20)16-14(5-4-11-18)10-12-21-16/h6-10,12H,3,11,18H2,1-2H3
InChIKeyXXHREKJDIGNFBF-UHFFFAOYSA-N
XLogP2.90
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminoprop-1-ynyl)-N-(3-methoxyphenyl)-N-methylthiophene-2-carboxamide
CID 63799357
3-(3-aminoprop-1-ynyl)-N-butan-2-yl-N-methylthiophene-2-carboxamide
CID 63801444
3-(3-aminoprop-1-ynyl)-N,N-dipropylthiophene-2-carboxamide
CID 63801431
3-(3-aminoprop-1-ynyl)-N-ethyl-N-(4-fluorophenyl)thiophene-2-carboxamide
CID 63800057
3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)-2-oxoethyl]-N-propylthiophene-2-carboxamide
CID 63800576
methyl 2-[[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-ethylamino]acetate
CID 63801626
3-(3-aminoprop-1-ynyl)-N-butylthiophene-2-carboxamide
CID 63800208
3-(3-aminoprop-1-ynyl)-N-(2-hydroxyethyl)-N-propan-2-ylthiophene-2-carboxamide
CID 63801275
3-(3-aminoprop-1-ynyl)-N-ethyl-N-(1-methoxypropan-2-yl)thiophene-2-carboxamide
CID 63800749
N-(2-amino-2-oxoethyl)-3-(3-aminoprop-1-ynyl)thiophene-2-carboxamide
CID 63800896
3-(3-aminoprop-1-ynyl)-N-(2-methylbutan-2-yl)thiophene-2-carboxamide
CID 63799843
3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N-pentan-3-ylthiophene-2-carboxamide
CID 63799701

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(4-ethylphenyl)-N-methylthiophene-2-carboxamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(4-ethylphenyl)-N-methylthiophene-2-carboxamide (CID 63799359) is 3-(3-aminoprop-1-ynyl)-N-(4-ethylphenyl)-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(4-ethylphenyl)-N-methylthiophene-2-carboxamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(4-ethylphenyl)-N-methylthiophene-2-carboxamide is CCc1ccc(N(C)C(=O)c2sccc2C#CCN)cc1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(4-ethylphenyl)-N-methylthiophene-2-carboxamide?
The InChIKey is XXHREKJDIGNFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-3-13-6-8-15(9-7-13)19(2)17(20)16-14(5-4-11-18)10-12-21-16/h6-10,12H,3,11,18H2,1-2H3.
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(4-ethylphenyl)-N-methylthiophene-2-carboxamide?
3-(3-aminoprop-1-ynyl)-N-(4-ethylphenyl)-N-methylthiophene-2-carboxamide has a molecular weight of 298.41 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-(4-ethylphenyl)-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 63799359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).