5-(3-aminoprop-1-ynyl)-N-(3-methoxypropyl)thiophene-3-carboxamide

C12H16N2O2S — CID 79684582

IUPAC5-(3-aminoprop-1-ynyl)-N-(3-methoxypropyl)thiophene-3-carboxamide
SMILESCOCCCNC(=O)c1csc(C#CCN)c1
InChIInChI=1S/C12H16N2O2S/c1-16-7-3-6-14-12(15)10-8-11(17-9-10)4-2-5-13/h8-9H,3,5-7,13H2,1H3,(H,14,15)
InChIKeyGTMFJVTYICIWIY-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.82
Rot. Bonds5

About 5-(3-aminoprop-1-ynyl)-N-(3-methoxypropyl)thiophene-3-carboxamide

5-(3-aminoprop-1-ynyl)-N-(3-methoxypropyl)thiophene-3-carboxamide (PubChem CID 79684582) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-(3-methoxypropyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-(3-methoxypropyl)thiophene-3-carboxamide
PubChem CID79684582
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name5-(3-aminoprop-1-ynyl)-N-(3-methoxypropyl)thiophene-3-carboxamide
SMILESCOCCCNC(=O)c1csc(C#CCN)c1
InChIInChI=1S/C12H16N2O2S/c1-16-7-3-6-14-12(15)10-8-11(17-9-10)4-2-5-13/h8-9H,3,5-7,13H2,1H3,(H,14,15)
InChIKeyGTMFJVTYICIWIY-UHFFFAOYSA-N
XLogP0.82
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]acetate
CID 79696589
5-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]thiophene-3-carboxamide
CID 83115426
N-(3-amino-3-oxopropyl)-5-(3-aminoprop-1-ynyl)thiophene-3-carboxamide
CID 79683930
5-(3-aminoprop-1-ynyl)-N-(2-methylpropyl)thiophene-3-carboxamide
CID 79696864
5-(3-aminoprop-1-ynyl)-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide
CID 79696256
5-(3-aminoprop-1-ynyl)-N-[2-(2-methylphenyl)ethyl]thiophene-3-carboxamide
CID 79756423
5-(3-aminoprop-1-ynyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]thiophene-3-carboxamide
CID 79684114
N-(3-fluoropropyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 114267123
5-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylthiophene-3-carboxamide
CID 82960300
5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-3-carboxamide
CID 79696359
N-(5-amino-5-oxopentyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 106240594
5-(3-hydroxyprop-1-ynyl)-N-(3-sulfamoylpropyl)thiophene-3-carboxamide
CID 79696498

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(3-methoxypropyl)thiophene-3-carboxamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(3-methoxypropyl)thiophene-3-carboxamide (CID 79684582) is 5-(3-aminoprop-1-ynyl)-N-(3-methoxypropyl)thiophene-3-carboxamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-(3-methoxypropyl)thiophene-3-carboxamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-(3-methoxypropyl)thiophene-3-carboxamide is COCCCNC(=O)c1csc(C#CCN)c1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-(3-methoxypropyl)thiophene-3-carboxamide?
The InChIKey is GTMFJVTYICIWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-16-7-3-6-14-12(15)10-8-11(17-9-10)4-2-5-13/h8-9H,3,5-7,13H2,1H3,(H,14,15).
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-(3-methoxypropyl)thiophene-3-carboxamide?
5-(3-aminoprop-1-ynyl)-N-(3-methoxypropyl)thiophene-3-carboxamide has a molecular weight of 252.34 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-N-(3-methoxypropyl)thiophene-3-carboxamide is sourced from PubChem (CID 79684582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).