3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-4-carbonitrile;oxalic acid

C18H18N2O4S — CID 18797357

IUPAC3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-4-carbonitrile;oxalic acid
SMILESCCN1CC=C(c2csc3cccc(C#N)c23)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H16N2S.C2H2O4/c1-2-18-8-6-12(7-9-18)14-11-19-15-5-3-4-13(10-17)16(14)15;3-1(4)2(5)6/h3-6,11H,2,7-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyHDRFTYVSROJBQT-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.04
Rot. Bonds2

About 3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-4-carbonitrile;oxalic acid

3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-4-carbonitrile;oxalic acid (PubChem CID 18797357) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-4-carbonitrile;oxalic acid.

Molecular Properties

Compound Name3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-4-carbonitrile;oxalic acid
PubChem CID18797357
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-4-carbonitrile;oxalic acid
SMILESCCN1CC=C(c2csc3cccc(C#N)c23)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H16N2S.C2H2O4/c1-2-18-8-6-12(7-9-18)14-11-19-15-5-3-4-13(10-17)16(14)15;3-1(4)2(5)6/h3-6,11H,2,7-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyHDRFTYVSROJBQT-UHFFFAOYSA-N
XLogP3.04
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-4-carbonitrile;oxalic acid?
The IUPAC name of 3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-4-carbonitrile;oxalic acid (CID 18797357) is 3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-4-carbonitrile;oxalic acid.
What is the SMILES notation for 3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-4-carbonitrile;oxalic acid?
The canonical SMILES for 3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-4-carbonitrile;oxalic acid is CCN1CC=C(c2csc3cccc(C#N)c23)CC1.O=C(O)C(=O)O.
What is the InChIKey of 3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-4-carbonitrile;oxalic acid?
The InChIKey is HDRFTYVSROJBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S.C2H2O4/c1-2-18-8-6-12(7-9-18)14-11-19-15-5-3-4-13(10-17)16(14)15;3-1(4)2(5)6/h3-6,11H,2,7-9H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-4-carbonitrile;oxalic acid?
3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-4-carbonitrile;oxalic acid has a molecular weight of 358.42 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-4-carbonitrile;oxalic acid is sourced from PubChem (CID 18797357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).