(Z)-3-(5-bromo-4-methylthiophen-2-yl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile

C13H8BrClN2S — CID 80524794

IUPAC(Z)-3-(5-bromo-4-methylthiophen-2-yl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile
SMILESCc1cc(/C(Cl)=C(/C#N)c2ccncc2)sc1Br
InChIInChI=1S/C13H8BrClN2S/c1-8-6-11(18-13(8)14)12(15)10(7-16)9-2-4-17-5-3-9/h2-6H,1H3/b12-10+
InChIKeyBHKXVJNEFLRYCZ-ZRDIBKRKSA-N
MW339.65 g/mol
LogP4.84
Rot. Bonds2

About (Z)-3-(5-bromo-4-methylthiophen-2-yl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile

(Z)-3-(5-bromo-4-methylthiophen-2-yl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile (PubChem CID 80524794) has the molecular formula C13H8BrClN2S and a molecular weight of 339.65 g/mol. Its IUPAC name is (Z)-3-(5-bromo-4-methylthiophen-2-yl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(5-bromo-4-methylthiophen-2-yl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile
PubChem CID80524794
Molecular FormulaC13H8BrClN2S
Molecular Weight339.65 g/mol
Exact Mass337.93
IUPAC Name(Z)-3-(5-bromo-4-methylthiophen-2-yl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile
SMILESCc1cc(/C(Cl)=C(/C#N)c2ccncc2)sc1Br
InChIInChI=1S/C13H8BrClN2S/c1-8-6-11(18-13(8)14)12(15)10(7-16)9-2-4-17-5-3-9/h2-6H,1H3/b12-10+
InChIKeyBHKXVJNEFLRYCZ-ZRDIBKRKSA-N
XLogP4.84
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.65
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-bromo-4-methylthiophen-2-yl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile?
The IUPAC name of (Z)-3-(5-bromo-4-methylthiophen-2-yl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile (CID 80524794) is (Z)-3-(5-bromo-4-methylthiophen-2-yl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(5-bromo-4-methylthiophen-2-yl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(5-bromo-4-methylthiophen-2-yl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile is Cc1cc(/C(Cl)=C(/C#N)c2ccncc2)sc1Br.
What is the InChIKey of (Z)-3-(5-bromo-4-methylthiophen-2-yl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile?
The InChIKey is BHKXVJNEFLRYCZ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H8BrClN2S/c1-8-6-11(18-13(8)14)12(15)10(7-16)9-2-4-17-5-3-9/h2-6H,1H3/b12-10+.
What are the key properties of (Z)-3-(5-bromo-4-methylthiophen-2-yl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile?
(Z)-3-(5-bromo-4-methylthiophen-2-yl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile has a molecular weight of 339.65 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-bromo-4-methylthiophen-2-yl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile is sourced from PubChem (CID 80524794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).