2-methylsulfanyl-5-(piperidine-1-carbonyl)-4-thiophen-2-ylthiophene-3-carbonitrile

C16H16N2OS3 — CID 617079

IUPAC2-methylsulfanyl-5-(piperidine-1-carbonyl)-4-thiophen-2-ylthiophene-3-carbonitrile
SMILESCSc1sc(C(=O)N2CCCCC2)c(-c2cccs2)c1C#N
InChIInChI=1S/C16H16N2OS3/c1-20-16-11(10-17)13(12-6-5-9-21-12)14(22-16)15(19)18-7-3-2-4-8-18/h5-6,9H,2-4,7-8H2,1H3
InChIKeyKJGAHOUYBDABHC-UHFFFAOYSA-N
MW348.52 g/mol
LogP4.70
Rot. Bonds3

About 2-methylsulfanyl-5-(piperidine-1-carbonyl)-4-thiophen-2-ylthiophene-3-carbonitrile

2-methylsulfanyl-5-(piperidine-1-carbonyl)-4-thiophen-2-ylthiophene-3-carbonitrile (PubChem CID 617079) has the molecular formula C16H16N2OS3 and a molecular weight of 348.52 g/mol. Its IUPAC name is 2-methylsulfanyl-5-(piperidine-1-carbonyl)-4-thiophen-2-ylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-5-(piperidine-1-carbonyl)-4-thiophen-2-ylthiophene-3-carbonitrile
PubChem CID617079
Molecular FormulaC16H16N2OS3
Molecular Weight348.52 g/mol
Exact Mass348.04
IUPAC Name2-methylsulfanyl-5-(piperidine-1-carbonyl)-4-thiophen-2-ylthiophene-3-carbonitrile
SMILESCSc1sc(C(=O)N2CCCCC2)c(-c2cccs2)c1C#N
InChIInChI=1S/C16H16N2OS3/c1-20-16-11(10-17)13(12-6-5-9-21-12)14(22-16)15(19)18-7-3-2-4-8-18/h5-6,9H,2-4,7-8H2,1H3
InChIKeyKJGAHOUYBDABHC-UHFFFAOYSA-N
XLogP4.70
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-(piperidine-1-carbonyl)-4-thiophen-2-ylthiophene-3-carbonitrile?
The IUPAC name of 2-methylsulfanyl-5-(piperidine-1-carbonyl)-4-thiophen-2-ylthiophene-3-carbonitrile (CID 617079) is 2-methylsulfanyl-5-(piperidine-1-carbonyl)-4-thiophen-2-ylthiophene-3-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-5-(piperidine-1-carbonyl)-4-thiophen-2-ylthiophene-3-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-5-(piperidine-1-carbonyl)-4-thiophen-2-ylthiophene-3-carbonitrile is CSc1sc(C(=O)N2CCCCC2)c(-c2cccs2)c1C#N.
What is the InChIKey of 2-methylsulfanyl-5-(piperidine-1-carbonyl)-4-thiophen-2-ylthiophene-3-carbonitrile?
The InChIKey is KJGAHOUYBDABHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS3/c1-20-16-11(10-17)13(12-6-5-9-21-12)14(22-16)15(19)18-7-3-2-4-8-18/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 2-methylsulfanyl-5-(piperidine-1-carbonyl)-4-thiophen-2-ylthiophene-3-carbonitrile?
2-methylsulfanyl-5-(piperidine-1-carbonyl)-4-thiophen-2-ylthiophene-3-carbonitrile has a molecular weight of 348.52 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-(piperidine-1-carbonyl)-4-thiophen-2-ylthiophene-3-carbonitrile is sourced from PubChem (CID 617079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).