3-(3-aminoprop-1-ynyl)-N-(3-phenylpropyl)thiophene-2-carboxamide

C17H18N2OS — CID 63800040

IUPAC3-(3-aminoprop-1-ynyl)-N-(3-phenylpropyl)thiophene-2-carboxamide
SMILESNCC#Cc1ccsc1C(=O)NCCCc1ccccc1
InChIInChI=1S/C17H18N2OS/c18-11-4-9-15-10-13-21-16(15)17(20)19-12-5-8-14-6-2-1-3-7-14/h1-3,6-7,10,13H,5,8,11-12,18H2,(H,19,20)
InChIKeyAROCEZGHCRIPGH-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.42
Rot. Bonds5

About 3-(3-aminoprop-1-ynyl)-N-(3-phenylpropyl)thiophene-2-carboxamide

3-(3-aminoprop-1-ynyl)-N-(3-phenylpropyl)thiophene-2-carboxamide (PubChem CID 63800040) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(3-phenylpropyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(3-phenylpropyl)thiophene-2-carboxamide
PubChem CID63800040
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(3-phenylpropyl)thiophene-2-carboxamide
SMILESNCC#Cc1ccsc1C(=O)NCCCc1ccccc1
InChIInChI=1S/C17H18N2OS/c18-11-4-9-15-10-13-21-16(15)17(20)19-12-5-8-14-6-2-1-3-7-14/h1-3,6-7,10,13H,5,8,11-12,18H2,(H,19,20)
InChIKeyAROCEZGHCRIPGH-UHFFFAOYSA-N
XLogP2.42
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminoprop-1-ynyl)-N-butylthiophene-2-carboxamide
CID 63800208
3-(3-aminoprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-2-carboxamide
CID 55238612
3-(3-aminoprop-1-ynyl)-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
CID 63799364
N-(2-amino-2-oxoethyl)-3-(3-aminoprop-1-ynyl)thiophene-2-carboxamide
CID 63800896
3-(3-aminoprop-1-ynyl)-N-[3-(methylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 55238799
3-(3-aminoprop-1-ynyl)-N-(2,2-difluoroethyl)thiophene-2-carboxamide
CID 115408372
3-(3-aminoprop-1-ynyl)-N-[(3-cyanophenyl)methyl]thiophene-2-carboxamide
CID 63801283
3-(3-aminoprop-1-ynyl)-N-[3-(cyclopropylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 79395534
3-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide
CID 63801441
3-(3-aminoprop-1-ynyl)-N-cycloheptylthiophene-2-carboxamide
CID 63801612
3-(3-aminoprop-1-ynyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxamide
CID 63801450
3-(3-aminoprop-1-ynyl)-N-(2-methylsulfinylpropyl)thiophene-2-carboxamide
CID 113484459

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(3-phenylpropyl)thiophene-2-carboxamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(3-phenylpropyl)thiophene-2-carboxamide (CID 63800040) is 3-(3-aminoprop-1-ynyl)-N-(3-phenylpropyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(3-phenylpropyl)thiophene-2-carboxamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(3-phenylpropyl)thiophene-2-carboxamide is NCC#Cc1ccsc1C(=O)NCCCc1ccccc1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(3-phenylpropyl)thiophene-2-carboxamide?
The InChIKey is AROCEZGHCRIPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c18-11-4-9-15-10-13-21-16(15)17(20)19-12-5-8-14-6-2-1-3-7-14/h1-3,6-7,10,13H,5,8,11-12,18H2,(H,19,20).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(3-phenylpropyl)thiophene-2-carboxamide?
3-(3-aminoprop-1-ynyl)-N-(3-phenylpropyl)thiophene-2-carboxamide has a molecular weight of 298.41 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-(3-phenylpropyl)thiophene-2-carboxamide is sourced from PubChem (CID 63800040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).