5-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-phenylthiophene-2-carboxamide

C17H18N2OS — CID 79977273

IUPAC5-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-phenylthiophene-2-carboxamide
SMILESCCN(C(=O)c1cc(C)c(C#CCN)s1)c1ccccc1
InChIInChI=1S/C17H18N2OS/c1-3-19(14-8-5-4-6-9-14)17(20)16-12-13(2)15(21-16)10-7-11-18/h4-6,8-9,12H,3,11,18H2,1-2H3
InChIKeyLXEDIBPJODJWOJ-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.03
Rot. Bonds3

About 5-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-phenylthiophene-2-carboxamide

5-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-phenylthiophene-2-carboxamide (PubChem CID 79977273) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-phenylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-phenylthiophene-2-carboxamide
PubChem CID79977273
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name5-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-phenylthiophene-2-carboxamide
SMILESCCN(C(=O)c1cc(C)c(C#CCN)s1)c1ccccc1
InChIInChI=1S/C17H18N2OS/c1-3-19(14-8-5-4-6-9-14)17(20)16-12-13(2)15(21-16)10-7-11-18/h4-6,8-9,12H,3,11,18H2,1-2H3
InChIKeyLXEDIBPJODJWOJ-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
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

5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylbutyl)thiophene-2-carboxamide
CID 79989544
5-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,4-dimethylthiophene-2-carboxamide
CID 79990216
5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfanylethyl)thiophene-2-carboxamide
CID 112663432
5-(3-aminoprop-1-ynyl)-N-(2-ethylphenyl)-4-methylthiophene-2-carboxamide
CID 79977855
N-(2-amino-2-oxoethyl)-5-(3-aminoprop-1-ynyl)-4-methyl-N-propan-2-ylthiophene-2-carboxamide
CID 79989555
5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfonylethyl)thiophene-2-carboxamide
CID 79990677
5-(3-aminoprop-1-ynyl)-N-(cyclopentylmethyl)-N,4-dimethylthiophene-2-carboxamide
CID 79990324
N,N-diethyl-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79981893
N-(2-amino-2-oxoethyl)-5-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylpropyl)thiophene-2-carboxamide
CID 79998100
5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-propan-2-yloxyethyl)thiophene-2-carboxamide
CID 81062272
5-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-3-yl)-4-methylthiophene-2-carboxamide
CID 79990424
5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(thiolan-3-yl)thiophene-2-carboxamide
CID 79989635

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-phenylthiophene-2-carboxamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-phenylthiophene-2-carboxamide (CID 79977273) is 5-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-phenylthiophene-2-carboxamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-phenylthiophene-2-carboxamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-phenylthiophene-2-carboxamide is CCN(C(=O)c1cc(C)c(C#CCN)s1)c1ccccc1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-phenylthiophene-2-carboxamide?
The InChIKey is LXEDIBPJODJWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-3-19(14-8-5-4-6-9-14)17(20)16-12-13(2)15(21-16)10-7-11-18/h4-6,8-9,12H,3,11,18H2,1-2H3.
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-phenylthiophene-2-carboxamide?
5-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-phenylthiophene-2-carboxamide has a molecular weight of 298.41 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-phenylthiophene-2-carboxamide is sourced from PubChem (CID 79977273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).