(E)-3-chloro-2-pyridin-3-yl-3-thiophen-3-ylprop-2-enenitrile

C12H7ClN2S — CID 80523437

IUPAC(E)-3-chloro-2-pyridin-3-yl-3-thiophen-3-ylprop-2-enenitrile
SMILESN#C/C(=C(/Cl)c1ccsc1)c1cccnc1
InChIInChI=1S/C12H7ClN2S/c13-12(10-3-5-16-8-10)11(6-14)9-2-1-4-15-7-9/h1-5,7-8H/b12-11-
InChIKeyGMYZGCGJZQQOPU-QXMHVHEDSA-N
MW246.72 g/mol
LogP3.77
Rot. Bonds2

About (E)-3-chloro-2-pyridin-3-yl-3-thiophen-3-ylprop-2-enenitrile

(E)-3-chloro-2-pyridin-3-yl-3-thiophen-3-ylprop-2-enenitrile (PubChem CID 80523437) has the molecular formula C12H7ClN2S and a molecular weight of 246.72 g/mol. Its IUPAC name is (E)-3-chloro-2-pyridin-3-yl-3-thiophen-3-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-chloro-2-pyridin-3-yl-3-thiophen-3-ylprop-2-enenitrile
PubChem CID80523437
Molecular FormulaC12H7ClN2S
Molecular Weight246.72 g/mol
Exact Mass246.00
IUPAC Name(E)-3-chloro-2-pyridin-3-yl-3-thiophen-3-ylprop-2-enenitrile
SMILESN#C/C(=C(/Cl)c1ccsc1)c1cccnc1
InChIInChI=1S/C12H7ClN2S/c13-12(10-3-5-16-8-10)11(6-14)9-2-1-4-15-7-9/h1-5,7-8H/b12-11-
InChIKeyGMYZGCGJZQQOPU-QXMHVHEDSA-N
XLogP3.77
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.72
LogP ≤ 53.77
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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Related Compounds

(E)-3-chloro-2-pyridin-3-yl-3-thiophen-2-ylprop-2-enenitrile
CID 80523230
(E)-3-chloro-3-(4-iodophenyl)-2-pyridin-3-ylprop-2-enenitrile
CID 80523322
(Z)-3-(3-bromo-4-methoxyphenyl)-3-chloro-2-pyridin-3-ylprop-2-enenitrile
CID 80523308
(E)-3-chloro-3-(2,5-dibromothiophen-3-yl)-2-pyridin-3-ylprop-2-enenitrile
CID 114021414
(Z)-3-chloro-3-(4-ethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile
CID 80523014
(Z)-3-chloro-3-(2,6-difluoro-3-methylphenyl)-2-pyridin-3-ylprop-2-enenitrile
CID 82814758
(Z)-3-chloro-3-(5-ethylfuran-2-yl)-2-pyridin-3-ylprop-2-enenitrile
CID 80523272
3-chloro-3-pyridin-3-ylprop-2-enenitrile
CID 74864132
(E)-2,3-diphenyl-3-pyridin-3-ylprop-2-enenitrile
CID 6145439
3-chloro-2-pyridin-3-ylprop-2-enenitrile
CID 91475354
(2Z)-2-hydroxyimino-2-pyridin-3-ylacetonitrile
CID 15180171
3-chloro-3-pyridin-4-yl-2-thiophen-2-ylprop-2-enenitrile
CID 76945308

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-2-pyridin-3-yl-3-thiophen-3-ylprop-2-enenitrile?
The IUPAC name of (E)-3-chloro-2-pyridin-3-yl-3-thiophen-3-ylprop-2-enenitrile (CID 80523437) is (E)-3-chloro-2-pyridin-3-yl-3-thiophen-3-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-chloro-2-pyridin-3-yl-3-thiophen-3-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-chloro-2-pyridin-3-yl-3-thiophen-3-ylprop-2-enenitrile is N#C/C(=C(/Cl)c1ccsc1)c1cccnc1.
What is the InChIKey of (E)-3-chloro-2-pyridin-3-yl-3-thiophen-3-ylprop-2-enenitrile?
The InChIKey is GMYZGCGJZQQOPU-QXMHVHEDSA-N. The full InChI is InChI=1S/C12H7ClN2S/c13-12(10-3-5-16-8-10)11(6-14)9-2-1-4-15-7-9/h1-5,7-8H/b12-11-.
What are the key properties of (E)-3-chloro-2-pyridin-3-yl-3-thiophen-3-ylprop-2-enenitrile?
(E)-3-chloro-2-pyridin-3-yl-3-thiophen-3-ylprop-2-enenitrile has a molecular weight of 246.72 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-2-pyridin-3-yl-3-thiophen-3-ylprop-2-enenitrile is sourced from PubChem (CID 80523437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).