(2E,4E)-2-methyl-5-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]penta-2,4-dienenitrile

C19H20N2S2 — CID 10688540

IUPAC(2E,4E)-2-methyl-5-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]penta-2,4-dienenitrile
SMILESC/C(C#N)=C\C=C\c1ccc(-c2ccc(N3CCCCC3)s2)s1
InChIInChI=1S/C19H20N2S2/c1-15(14-20)6-5-7-16-8-9-17(22-16)18-10-11-19(23-18)21-12-3-2-4-13-21/h5-11H,2-4,12-13H2,1H3/b7-5+,15-6+
InChIKeySRMSBEGXMXMSLW-COVXSVHVSA-N
MW340.52 g/mol
LogP5.95
Rot. Bonds4

About (2E,4E)-2-methyl-5-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]penta-2,4-dienenitrile

(2E,4E)-2-methyl-5-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]penta-2,4-dienenitrile (PubChem CID 10688540) has the molecular formula C19H20N2S2 and a molecular weight of 340.52 g/mol. Its IUPAC name is (2E,4E)-2-methyl-5-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-2-methyl-5-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]penta-2,4-dienenitrile
PubChem CID10688540
Molecular FormulaC19H20N2S2
Molecular Weight340.52 g/mol
Exact Mass340.11
IUPAC Name(2E,4E)-2-methyl-5-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]penta-2,4-dienenitrile
SMILESC/C(C#N)=C\C=C\c1ccc(-c2ccc(N3CCCCC3)s2)s1
InChIInChI=1S/C19H20N2S2/c1-15(14-20)6-5-7-16-8-9-17(22-16)18-10-11-19(23-18)21-12-3-2-4-13-21/h5-11H,2-4,12-13H2,1H3/b7-5+,15-6+
InChIKeySRMSBEGXMXMSLW-COVXSVHVSA-N
XLogP5.95
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.52
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-methyl-5-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]penta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-2-methyl-5-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]penta-2,4-dienenitrile (CID 10688540) is (2E,4E)-2-methyl-5-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]penta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-2-methyl-5-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]penta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-2-methyl-5-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]penta-2,4-dienenitrile is C/C(C#N)=C\C=C\c1ccc(-c2ccc(N3CCCCC3)s2)s1.
What is the InChIKey of (2E,4E)-2-methyl-5-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]penta-2,4-dienenitrile?
The InChIKey is SRMSBEGXMXMSLW-COVXSVHVSA-N. The full InChI is InChI=1S/C19H20N2S2/c1-15(14-20)6-5-7-16-8-9-17(22-16)18-10-11-19(23-18)21-12-3-2-4-13-21/h5-11H,2-4,12-13H2,1H3/b7-5+,15-6+.
What are the key properties of (2E,4E)-2-methyl-5-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]penta-2,4-dienenitrile?
(2E,4E)-2-methyl-5-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]penta-2,4-dienenitrile has a molecular weight of 340.52 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-methyl-5-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]penta-2,4-dienenitrile is sourced from PubChem (CID 10688540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).