3-(3-aminoprop-1-ynyl)-N-ethyl-N-(4-fluorophenyl)thiophene-2-carboxamide

C16H15FN2OS — CID 63800057

IUPAC3-(3-aminoprop-1-ynyl)-N-ethyl-N-(4-fluorophenyl)thiophene-2-carboxamide
SMILESCCN(C(=O)c1sccc1C#CCN)c1ccc(F)cc1
InChIInChI=1S/C16H15FN2OS/c1-2-19(14-7-5-13(17)6-8-14)16(20)15-12(4-3-10-18)9-11-21-15/h5-9,11H,2,10,18H2,1H3
InChIKeyNXPOXTQBLRDMNO-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.86
Rot. Bonds3

About 3-(3-aminoprop-1-ynyl)-N-ethyl-N-(4-fluorophenyl)thiophene-2-carboxamide

3-(3-aminoprop-1-ynyl)-N-ethyl-N-(4-fluorophenyl)thiophene-2-carboxamide (PubChem CID 63800057) has the molecular formula C16H15FN2OS and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-ethyl-N-(4-fluorophenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-ethyl-N-(4-fluorophenyl)thiophene-2-carboxamide
PubChem CID63800057
Molecular FormulaC16H15FN2OS
Molecular Weight302.37 g/mol
Exact Mass302.09
IUPAC Name3-(3-aminoprop-1-ynyl)-N-ethyl-N-(4-fluorophenyl)thiophene-2-carboxamide
SMILESCCN(C(=O)c1sccc1C#CCN)c1ccc(F)cc1
InChIInChI=1S/C16H15FN2OS/c1-2-19(14-7-5-13(17)6-8-14)16(20)15-12(4-3-10-18)9-11-21-15/h5-9,11H,2,10,18H2,1H3
InChIKeyNXPOXTQBLRDMNO-UHFFFAOYSA-N
XLogP2.86
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
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-(4-ethylphenyl)-N-methylthiophene-2-carboxamide
CID 63799359
3-(3-aminoprop-1-ynyl)-N,N-dipropylthiophene-2-carboxamide
CID 63801431
methyl 2-[[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-ethylamino]acetate
CID 63801626
3-(3-aminoprop-1-ynyl)-N-butan-2-yl-N-methylthiophene-2-carboxamide
CID 63801444
3-(3-aminoprop-1-ynyl)-N-ethyl-N-(1-methoxypropan-2-yl)thiophene-2-carboxamide
CID 63800749
N-ethyl-N-(2-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63796290
3-(3-aminoprop-1-ynyl)-N-butylthiophene-2-carboxamide
CID 63800208
3-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-propan-2-ylthiophene-2-carboxamide
CID 55238418
3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)-2-oxoethyl]-N-propylthiophene-2-carboxamide
CID 63800576
3-(3-aminoprop-1-ynyl)-N-(2,2-difluoroethyl)thiophene-2-carboxamide
CID 115408372
N-(2-amino-2-oxoethyl)-3-(3-aminoprop-1-ynyl)thiophene-2-carboxamide
CID 63800896
3-(3-aminoprop-1-ynyl)-N-(2-methylbutan-2-yl)thiophene-2-carboxamide
CID 63799843

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-ethyl-N-(4-fluorophenyl)thiophene-2-carboxamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-ethyl-N-(4-fluorophenyl)thiophene-2-carboxamide (CID 63800057) is 3-(3-aminoprop-1-ynyl)-N-ethyl-N-(4-fluorophenyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-ethyl-N-(4-fluorophenyl)thiophene-2-carboxamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-ethyl-N-(4-fluorophenyl)thiophene-2-carboxamide is CCN(C(=O)c1sccc1C#CCN)c1ccc(F)cc1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-ethyl-N-(4-fluorophenyl)thiophene-2-carboxamide?
The InChIKey is NXPOXTQBLRDMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2OS/c1-2-19(14-7-5-13(17)6-8-14)16(20)15-12(4-3-10-18)9-11-21-15/h5-9,11H,2,10,18H2,1H3.
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-ethyl-N-(4-fluorophenyl)thiophene-2-carboxamide?
3-(3-aminoprop-1-ynyl)-N-ethyl-N-(4-fluorophenyl)thiophene-2-carboxamide has a molecular weight of 302.37 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-ethyl-N-(4-fluorophenyl)thiophene-2-carboxamide is sourced from PubChem (CID 63800057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).