3-tert-butylsulfanyl-N-thiophen-2-ylpyrrolidine-1-carboxamide

C13H20N2OS2 — CID 71805944

IUPAC3-tert-butylsulfanyl-N-thiophen-2-ylpyrrolidine-1-carboxamide
SMILESCC(C)(C)SC1CCN(C(=O)Nc2cccs2)C1
InChIInChI=1S/C13H20N2OS2/c1-13(2,3)18-10-6-7-15(9-10)12(16)14-11-5-4-8-17-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,14,16)
InChIKeyQGDYECDFBAHOEO-UHFFFAOYSA-N
MW284.45 g/mol
LogP3.89
Rot. Bonds2

About 3-tert-butylsulfanyl-N-thiophen-2-ylpyrrolidine-1-carboxamide

3-tert-butylsulfanyl-N-thiophen-2-ylpyrrolidine-1-carboxamide (PubChem CID 71805944) has the molecular formula C13H20N2OS2 and a molecular weight of 284.45 g/mol. Its IUPAC name is 3-tert-butylsulfanyl-N-thiophen-2-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-tert-butylsulfanyl-N-thiophen-2-ylpyrrolidine-1-carboxamide
PubChem CID71805944
Molecular FormulaC13H20N2OS2
Molecular Weight284.45 g/mol
Exact Mass284.10
IUPAC Name3-tert-butylsulfanyl-N-thiophen-2-ylpyrrolidine-1-carboxamide
SMILESCC(C)(C)SC1CCN(C(=O)Nc2cccs2)C1
InChIInChI=1S/C13H20N2OS2/c1-13(2,3)18-10-6-7-15(9-10)12(16)14-11-5-4-8-17-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,14,16)
InChIKeyQGDYECDFBAHOEO-UHFFFAOYSA-N
XLogP3.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfanyl-N-thiophen-2-ylpyrrolidine-1-carboxamide?
The IUPAC name of 3-tert-butylsulfanyl-N-thiophen-2-ylpyrrolidine-1-carboxamide (CID 71805944) is 3-tert-butylsulfanyl-N-thiophen-2-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for 3-tert-butylsulfanyl-N-thiophen-2-ylpyrrolidine-1-carboxamide?
The canonical SMILES for 3-tert-butylsulfanyl-N-thiophen-2-ylpyrrolidine-1-carboxamide is CC(C)(C)SC1CCN(C(=O)Nc2cccs2)C1.
What is the InChIKey of 3-tert-butylsulfanyl-N-thiophen-2-ylpyrrolidine-1-carboxamide?
The InChIKey is QGDYECDFBAHOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS2/c1-13(2,3)18-10-6-7-15(9-10)12(16)14-11-5-4-8-17-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,14,16).
What are the key properties of 3-tert-butylsulfanyl-N-thiophen-2-ylpyrrolidine-1-carboxamide?
3-tert-butylsulfanyl-N-thiophen-2-ylpyrrolidine-1-carboxamide has a molecular weight of 284.45 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfanyl-N-thiophen-2-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 71805944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).