5-(3-aminoprop-1-ynyl)-N-[2-(2-methylphenyl)ethyl]thiophene-3-carboxamide

C17H18N2OS — CID 79756423

IUPAC5-(3-aminoprop-1-ynyl)-N-[2-(2-methylphenyl)ethyl]thiophene-3-carboxamide
SMILESCc1ccccc1CCNC(=O)c1csc(C#CCN)c1
InChIInChI=1S/C17H18N2OS/c1-13-5-2-3-6-14(13)8-10-19-17(20)15-11-16(21-12-15)7-4-9-18/h2-3,5-6,11-12H,8-10,18H2,1H3,(H,19,20)
InChIKeyQSMZNUUVBMZPQW-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.34
Rot. Bonds4

About 5-(3-aminoprop-1-ynyl)-N-[2-(2-methylphenyl)ethyl]thiophene-3-carboxamide

5-(3-aminoprop-1-ynyl)-N-[2-(2-methylphenyl)ethyl]thiophene-3-carboxamide (PubChem CID 79756423) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-[2-(2-methylphenyl)ethyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-[2-(2-methylphenyl)ethyl]thiophene-3-carboxamide
PubChem CID79756423
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name5-(3-aminoprop-1-ynyl)-N-[2-(2-methylphenyl)ethyl]thiophene-3-carboxamide
SMILESCc1ccccc1CCNC(=O)c1csc(C#CCN)c1
InChIInChI=1S/C17H18N2OS/c1-13-5-2-3-6-14(13)8-10-19-17(20)15-11-16(21-12-15)7-4-9-18/h2-3,5-6,11-12H,8-10,18H2,1H3,(H,19,20)
InChIKeyQSMZNUUVBMZPQW-UHFFFAOYSA-N
XLogP2.34
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.34
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

5-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]thiophene-3-carboxamide
CID 83115426
5-(4-hydroxybut-1-ynyl)-N-[(2-methylphenyl)methyl]thiophene-3-carboxamide
CID 79689878
5-(3-aminoprop-1-ynyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]thiophene-3-carboxamide
CID 79684114
5-(3-aminoprop-1-ynyl)-N-(3,4-dimethylphenyl)thiophene-3-carboxamide
CID 79695981
5-(3-aminoprop-1-ynyl)-N-(3-methoxypropyl)thiophene-3-carboxamide
CID 79684582
methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]acetate
CID 79696589
5-(3-aminoprop-1-ynyl)-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide
CID 79696256
4-hydroxy-3-methyl-N-[2-(2-methylphenyl)ethyl]benzamide
CID 103956274
3-carbamothioyl-N-[2-(2-methylphenyl)ethyl]benzamide
CID 79754667
5-(3-aminoprop-1-ynyl)-N,N-diethylthiophene-3-carboxamide
CID 79696521
3,4-dichloro-N-[2-(2-methylphenyl)ethyl]benzamide
CID 27837884
4-amino-3-bromo-N-[2-(2-methylphenyl)ethyl]benzamide
CID 79749765

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-[2-(2-methylphenyl)ethyl]thiophene-3-carboxamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-[2-(2-methylphenyl)ethyl]thiophene-3-carboxamide (CID 79756423) is 5-(3-aminoprop-1-ynyl)-N-[2-(2-methylphenyl)ethyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-[2-(2-methylphenyl)ethyl]thiophene-3-carboxamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-[2-(2-methylphenyl)ethyl]thiophene-3-carboxamide is Cc1ccccc1CCNC(=O)c1csc(C#CCN)c1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-[2-(2-methylphenyl)ethyl]thiophene-3-carboxamide?
The InChIKey is QSMZNUUVBMZPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-13-5-2-3-6-14(13)8-10-19-17(20)15-11-16(21-12-15)7-4-9-18/h2-3,5-6,11-12H,8-10,18H2,1H3,(H,19,20).
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-[2-(2-methylphenyl)ethyl]thiophene-3-carboxamide?
5-(3-aminoprop-1-ynyl)-N-[2-(2-methylphenyl)ethyl]thiophene-3-carboxamide has a molecular weight of 298.41 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-N-[2-(2-methylphenyl)ethyl]thiophene-3-carboxamide is sourced from PubChem (CID 79756423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).