5-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide

C16H16N2OS2 — CID 107642846

IUPAC5-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide
SMILESCSc1ccccc1NC(=O)c1cc(C)c(C#CCN)s1
InChIInChI=1S/C16H16N2OS2/c1-11-10-15(21-13(11)8-5-9-17)16(19)18-12-6-3-4-7-14(12)20-2/h3-4,6-7,10H,9,17H2,1-2H3,(H,18,19)
InChIKeyJCUSJWVSJOSWRZ-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.34
Rot. Bonds3

About 5-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide

5-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide (PubChem CID 107642846) has the molecular formula C16H16N2OS2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide
PubChem CID107642846
Molecular FormulaC16H16N2OS2
Molecular Weight316.45 g/mol
Exact Mass316.07
IUPAC Name5-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide
SMILESCSc1ccccc1NC(=O)c1cc(C)c(C#CCN)s1
InChIInChI=1S/C16H16N2OS2/c1-11-10-15(21-13(11)8-5-9-17)16(19)18-12-6-3-4-7-14(12)20-2/h3-4,6-7,10H,9,17H2,1-2H3,(H,18,19)
InChIKeyJCUSJWVSJOSWRZ-UHFFFAOYSA-N
XLogP3.34
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
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-(2-ethylphenyl)-4-methylthiophene-2-carboxamide
CID 79977855
5-(3-aminoprop-1-ynyl)-N-(3-chloro-2-methylphenyl)-4-methylthiophene-2-carboxamide
CID 79976616
5-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methyl-3-pyridinyl)thiophene-2-carboxamide
CID 79990676
5-(3-aminoprop-1-ynyl)-N-(4-chloro-2-methylphenyl)-4-methylthiophene-2-carboxamide
CID 79977293
5-(3-aminoprop-1-ynyl)-4-methyl-N-(4-methyl-3-pyridinyl)thiophene-2-carboxamide
CID 79989819
5-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxamide
CID 79977854
5-(3-aminoprop-1-ynyl)-N-(3-ethyl-1-methylpyrazol-4-yl)-4-methylthiophene-2-carboxamide
CID 107464484
5-(3-aminoprop-1-ynyl)-N-(3,4-dichlorophenyl)-4-methylthiophene-2-carboxamide
CID 79976889
5-(3-aminoprop-1-ynyl)-4-methyl-N-pyrimidin-5-ylthiophene-2-carboxamide
CID 107589658
5-(3-aminoprop-1-ynyl)-4-methyl-N-(1-pyridin-2-ylethyl)thiophene-2-carboxamide
CID 79977285
5-(3-aminoprop-1-ynyl)-N-(3-chloro-5-fluorophenyl)-4-methylthiophene-2-carboxamide
CID 107370249
5-(3-aminoprop-1-ynyl)-N-(dicyclopropylmethyl)-4-methylthiophene-2-carboxamide
CID 79990489

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide (CID 107642846) is 5-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide is CSc1ccccc1NC(=O)c1cc(C)c(C#CCN)s1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide?
The InChIKey is JCUSJWVSJOSWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS2/c1-11-10-15(21-13(11)8-5-9-17)16(19)18-12-6-3-4-7-14(12)20-2/h3-4,6-7,10H,9,17H2,1-2H3,(H,18,19).
What are the key properties of 5-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide?
5-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide has a molecular weight of 316.45 g/mol, XLogP of 3.34, 3 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)-4-methyl-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 107642846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).