5-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxamide

C16H15FN2OS — CID 79977854

IUPAC5-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C)c(C#CCN)s2)cc1F
InChIInChI=1S/C16H15FN2OS/c1-10-5-6-12(9-13(10)17)19-16(20)15-8-11(2)14(21-15)4-3-7-18/h5-6,8-9H,7,18H2,1-2H3,(H,19,20)
InChIKeyAFDWDRRFBMGLHI-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.07
Rot. Bonds2

About 5-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxamide

5-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxamide (PubChem CID 79977854) has the molecular formula C16H15FN2OS and a molecular weight of 302.37 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxamide
PubChem CID79977854
Molecular FormulaC16H15FN2OS
Molecular Weight302.37 g/mol
Exact Mass302.09
IUPAC Name5-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C)c(C#CCN)s2)cc1F
InChIInChI=1S/C16H15FN2OS/c1-10-5-6-12(9-13(10)17)19-16(20)15-8-11(2)14(21-15)4-3-7-18/h5-6,8-9H,7,18H2,1-2H3,(H,19,20)
InChIKeyAFDWDRRFBMGLHI-UHFFFAOYSA-N
XLogP3.07
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.07
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

5-(3-aminoprop-1-ynyl)-N-(3,4-dichlorophenyl)-4-methylthiophene-2-carboxamide
CID 79976889
5-(3-aminoprop-1-ynyl)-N-(3-chloro-5-fluorophenyl)-4-methylthiophene-2-carboxamide
CID 107370249
5-(3-aminoprop-1-ynyl)-N-(4-chloro-2-methylphenyl)-4-methylthiophene-2-carboxamide
CID 79977293
5-(3-aminoprop-1-ynyl)-4-methyl-N-pyrimidin-5-ylthiophene-2-carboxamide
CID 107589658
5-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide
CID 107642846
5-(3-aminoprop-1-ynyl)-4-methyl-N-(4-methyl-3-pyridinyl)thiophene-2-carboxamide
CID 79989819
N-(4-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79982137
5-(3-aminoprop-1-ynyl)-N-(2-ethylphenyl)-4-methylthiophene-2-carboxamide
CID 79977855
5-(3-aminoprop-1-ynyl)-4-methyl-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
CID 79990588
4-amino-N-(3-fluoro-4-methylphenyl)-5-methylthiophene-2-carboxamide
CID 61090591
5-(3-aminoprop-1-ynyl)-N-(3-chloro-2-methylphenyl)-4-methylthiophene-2-carboxamide
CID 79976616
N-(3,5-difluorophenyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79976218

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxamide (CID 79977854) is 5-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxamide is Cc1ccc(NC(=O)c2cc(C)c(C#CCN)s2)cc1F.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxamide?
The InChIKey is AFDWDRRFBMGLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2OS/c1-10-5-6-12(9-13(10)17)19-16(20)15-8-11(2)14(21-15)4-3-7-18/h5-6,8-9H,7,18H2,1-2H3,(H,19,20).
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxamide?
5-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxamide has a molecular weight of 302.37 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 79977854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).