2-oxo-6-propylsulfanyl-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile

C13H14N2OS2 — CID 3982788

IUPAC2-oxo-6-propylsulfanyl-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCCCSC1=C(C#N)C(c2cccs2)CC(=O)N1
InChIInChI=1S/C13H14N2OS2/c1-2-5-18-13-10(8-14)9(7-12(16)15-13)11-4-3-6-17-11/h3-4,6,9H,2,5,7H2,1H3,(H,15,16)
InChIKeyXJXRJFOTHHTITA-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.23
Rot. Bonds4

About 2-oxo-6-propylsulfanyl-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile

2-oxo-6-propylsulfanyl-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 3982788) has the molecular formula C13H14N2OS2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-oxo-6-propylsulfanyl-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name2-oxo-6-propylsulfanyl-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID3982788
Molecular FormulaC13H14N2OS2
Molecular Weight278.40 g/mol
Exact Mass278.05
IUPAC Name2-oxo-6-propylsulfanyl-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCCCSC1=C(C#N)C(c2cccs2)CC(=O)N1
InChIInChI=1S/C13H14N2OS2/c1-2-5-18-13-10(8-14)9(7-12(16)15-13)11-4-3-6-17-11/h3-4,6,9H,2,5,7H2,1H3,(H,15,16)
InChIKeyXJXRJFOTHHTITA-UHFFFAOYSA-N
XLogP3.23
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-6-propylsulfanyl-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 2-oxo-6-propylsulfanyl-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 3982788) is 2-oxo-6-propylsulfanyl-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 2-oxo-6-propylsulfanyl-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 2-oxo-6-propylsulfanyl-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile is CCCSC1=C(C#N)C(c2cccs2)CC(=O)N1.
What is the InChIKey of 2-oxo-6-propylsulfanyl-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is XJXRJFOTHHTITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS2/c1-2-5-18-13-10(8-14)9(7-12(16)15-13)11-4-3-6-17-11/h3-4,6,9H,2,5,7H2,1H3,(H,15,16).
What are the key properties of 2-oxo-6-propylsulfanyl-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?
2-oxo-6-propylsulfanyl-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 278.40 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-6-propylsulfanyl-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 3982788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).