3-(3-aminoprop-1-ynyl)-N-(2-methylbutan-2-yl)thiophene-2-carboxamide

C13H18N2OS — CID 63799843

IUPAC3-(3-aminoprop-1-ynyl)-N-(2-methylbutan-2-yl)thiophene-2-carboxamide
SMILESCCC(C)(C)NC(=O)c1sccc1C#CCN
InChIInChI=1S/C13H18N2OS/c1-4-13(2,3)15-12(16)11-10(6-5-8-14)7-9-17-11/h7,9H,4,8,14H2,1-3H3,(H,15,16)
InChIKeyOMJHQMZCCNDSDN-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.98
Rot. Bonds3

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

3-(3-aminoprop-1-ynyl)-N-(2-methylbutan-2-yl)thiophene-2-carboxamide (PubChem CID 63799843) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(2-methylbutan-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(2-methylbutan-2-yl)thiophene-2-carboxamide
PubChem CID63799843
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(2-methylbutan-2-yl)thiophene-2-carboxamide
SMILESCCC(C)(C)NC(=O)c1sccc1C#CCN
InChIInChI=1S/C13H18N2OS/c1-4-13(2,3)15-12(16)11-10(6-5-8-14)7-9-17-11/h7,9H,4,8,14H2,1-3H3,(H,15,16)
InChIKeyOMJHQMZCCNDSDN-UHFFFAOYSA-N
XLogP1.98
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.98
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

3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylpropan-2-yl)thiophene-2-carboxamide
CID 114112039
3-(3-aminoprop-1-ynyl)-N-butylthiophene-2-carboxamide
CID 63800208
N-(3-ethylpentan-3-yl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 65042711
3-(3-aminoprop-1-ynyl)-N-hexan-3-ylthiophene-2-carboxamide
CID 63800405
N-(2-amino-2-oxoethyl)-3-(3-aminoprop-1-ynyl)thiophene-2-carboxamide
CID 63800896
3-(3-aminoprop-1-ynyl)-N-(4-methylpentan-2-yl)thiophene-2-carboxamide
CID 63801608
3-(3-aminoprop-1-ynyl)-N-cycloheptylthiophene-2-carboxamide
CID 63801612
3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylbutan-2-yl)benzamide
CID 81476045
3-(3-aminoprop-1-ynyl)-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
CID 63799364
3-(3-aminoprop-1-ynyl)-N-butan-2-yl-N-methylthiophene-2-carboxamide
CID 63801444
3-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide
CID 63801441
3-(3-aminoprop-1-ynyl)-N-(2,2-difluoroethyl)thiophene-2-carboxamide
CID 115408372

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(2-methylbutan-2-yl)thiophene-2-carboxamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(2-methylbutan-2-yl)thiophene-2-carboxamide (CID 63799843) is 3-(3-aminoprop-1-ynyl)-N-(2-methylbutan-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(2-methylbutan-2-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(2-methylbutan-2-yl)thiophene-2-carboxamide is CCC(C)(C)NC(=O)c1sccc1C#CCN.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(2-methylbutan-2-yl)thiophene-2-carboxamide?
The InChIKey is OMJHQMZCCNDSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-4-13(2,3)15-12(16)11-10(6-5-8-14)7-9-17-11/h7,9H,4,8,14H2,1-3H3,(H,15,16).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(2-methylbutan-2-yl)thiophene-2-carboxamide?
3-(3-aminoprop-1-ynyl)-N-(2-methylbutan-2-yl)thiophene-2-carboxamide has a molecular weight of 250.37 g/mol, XLogP of 1.98, 3 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-(2-methylbutan-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 63799843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).