5-(3-aminoprop-1-ynyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide

C13H17N3O2S — CID 61075844

IUPAC5-(3-aminoprop-1-ynyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide
SMILESCC(C)NC(=O)CNC(=O)c1ccc(C#CCN)s1
InChIInChI=1S/C13H17N3O2S/c1-9(2)16-12(17)8-15-13(18)11-6-5-10(19-11)4-3-7-14/h5-6,9H,7-8,14H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyLJQGLFUDRHNPSK-UHFFFAOYSA-N
MW279.37 g/mol
LogP0.31
Rot. Bonds4

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

5-(3-aminoprop-1-ynyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide (PubChem CID 61075844) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide
PubChem CID61075844
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name5-(3-aminoprop-1-ynyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide
SMILESCC(C)NC(=O)CNC(=O)c1ccc(C#CCN)s1
InChIInChI=1S/C13H17N3O2S/c1-9(2)16-12(17)8-15-13(18)11-6-5-10(19-11)4-3-7-14/h5-6,9H,7-8,14H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyLJQGLFUDRHNPSK-UHFFFAOYSA-N
XLogP0.31
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-aminoprop-1-ynyl)-N-(3-methyl-2-propan-2-ylbutyl)thiophene-2-carboxamide
CID 102907704
5-(3-aminoprop-1-ynyl)-N-butan-2-ylthiophene-2-carboxamide
CID 61075649
5-(3-aminoprop-1-ynyl)-N-(2-phenylpropyl)thiophene-2-carboxamide
CID 104592147
5-(3-aminoprop-1-ynyl)-N-pentylthiophene-2-carboxamide
CID 61074576
5-(3-aminoprop-1-ynyl)-N-(1-phenylpropan-2-yl)thiophene-2-carboxamide
CID 63010792
5-(3-aminoprop-1-ynyl)-N-[1-(dimethylamino)-3-methylbutan-2-yl]thiophene-2-carboxamide
CID 61479130
5-(3-aminoprop-1-ynyl)-N',N'-dimethylthiophene-2-carbohydrazide
CID 83023048
5-(3-aminoprop-1-ynyl)-N-(3-methylsulfanylpropyl)thiophene-2-carboxamide
CID 63961405
5-(3-aminoprop-1-ynyl)-N-(2-phenylethyl)thiophene-2-carboxamide
CID 61075127
5-(3-aminoprop-1-ynyl)-N-(2-cyclopentyloxyethyl)thiophene-2-carboxamide
CID 63834263
5-(3-aminoprop-1-ynyl)-N-(2-pyridin-4-ylethyl)thiophene-2-carboxamide
CID 61075669
5-(3-aminoprop-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 61074964

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide (CID 61075844) is 5-(3-aminoprop-1-ynyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide is CC(C)NC(=O)CNC(=O)c1ccc(C#CCN)s1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide?
The InChIKey is LJQGLFUDRHNPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-9(2)16-12(17)8-15-13(18)11-6-5-10(19-11)4-3-7-14/h5-6,9H,7-8,14H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide?
5-(3-aminoprop-1-ynyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide has a molecular weight of 279.37 g/mol, XLogP of 0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 61075844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).