5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfanylethyl)thiophene-2-carboxamide

C13H18N2OS2 — CID 112663432

IUPAC5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfanylethyl)thiophene-2-carboxamide
SMILESCSCCN(C)C(=O)c1cc(C)c(C#CCN)s1
InChIInChI=1S/C13H18N2OS2/c1-10-9-12(18-11(10)5-4-6-14)13(16)15(2)7-8-17-3/h9H,6-8,14H2,1-3H3
InChIKeyJEPBNYHAEOWSRG-UHFFFAOYSA-N
MW282.43 g/mol
LogP1.80
Rot. Bonds4

About 5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfanylethyl)thiophene-2-carboxamide

5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfanylethyl)thiophene-2-carboxamide (PubChem CID 112663432) has the molecular formula C13H18N2OS2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfanylethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfanylethyl)thiophene-2-carboxamide
PubChem CID112663432
Molecular FormulaC13H18N2OS2
Molecular Weight282.43 g/mol
Exact Mass282.09
IUPAC Name5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfanylethyl)thiophene-2-carboxamide
SMILESCSCCN(C)C(=O)c1cc(C)c(C#CCN)s1
InChIInChI=1S/C13H18N2OS2/c1-10-9-12(18-11(10)5-4-6-14)13(16)15(2)7-8-17-3/h9H,6-8,14H2,1-3H3
InChIKeyJEPBNYHAEOWSRG-UHFFFAOYSA-N
XLogP1.80
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfanylethyl)thiophene-2-carboxamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfanylethyl)thiophene-2-carboxamide (CID 112663432) is 5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfanylethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfanylethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfanylethyl)thiophene-2-carboxamide is CSCCN(C)C(=O)c1cc(C)c(C#CCN)s1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfanylethyl)thiophene-2-carboxamide?
The InChIKey is JEPBNYHAEOWSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS2/c1-10-9-12(18-11(10)5-4-6-14)13(16)15(2)7-8-17-3/h9H,6-8,14H2,1-3H3.
What are the key properties of 5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfanylethyl)thiophene-2-carboxamide?
5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfanylethyl)thiophene-2-carboxamide has a molecular weight of 282.43 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfanylethyl)thiophene-2-carboxamide is sourced from PubChem (CID 112663432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).