3-chloro-3-pyridin-4-yl-2-thiophen-2-ylprop-2-enenitrile

C12H7ClN2S — CID 76945308

IUPAC3-chloro-3-pyridin-4-yl-2-thiophen-2-ylprop-2-enenitrile
SMILESN#CC(=C(Cl)c1ccncc1)c1cccs1
InChIInChI=1S/C12H7ClN2S/c13-12(9-3-5-15-6-4-9)10(8-14)11-2-1-7-16-11/h1-7H
InChIKeyADYQLOREJJIIGC-UHFFFAOYSA-N
MW246.72 g/mol
LogP3.77
Rot. Bonds2

About 3-chloro-3-pyridin-4-yl-2-thiophen-2-ylprop-2-enenitrile

3-chloro-3-pyridin-4-yl-2-thiophen-2-ylprop-2-enenitrile (PubChem CID 76945308) has the molecular formula C12H7ClN2S and a molecular weight of 246.72 g/mol. Its IUPAC name is 3-chloro-3-pyridin-4-yl-2-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name3-chloro-3-pyridin-4-yl-2-thiophen-2-ylprop-2-enenitrile
PubChem CID76945308
Molecular FormulaC12H7ClN2S
Molecular Weight246.72 g/mol
Exact Mass246.00
IUPAC Name3-chloro-3-pyridin-4-yl-2-thiophen-2-ylprop-2-enenitrile
SMILESN#CC(=C(Cl)c1ccncc1)c1cccs1
InChIInChI=1S/C12H7ClN2S/c13-12(9-3-5-15-6-4-9)10(8-14)11-2-1-7-16-11/h1-7H
InChIKeyADYQLOREJJIIGC-UHFFFAOYSA-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

3-chloro-2-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 76945241
(E)-3-chloro-2-pyridin-3-yl-3-thiophen-2-ylprop-2-enenitrile
CID 80523230
3-chloro-3-(3-iodophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 76945286
(E)-3-chloro-3-(4-chloro-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 113397221
(E)-3-chloro-3-(4-fluoro-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 55162860
3-methyl-2-thiophen-2-ylbut-2-enenitrile
CID 82074725
3-chloro-3-(3-ethylthiophen-2-yl)-2-thiophen-2-ylprop-2-enenitrile
CID 79975866
3-(1-benzothiophen-3-yl)-3-chloro-2-thiophen-2-ylprop-2-enenitrile
CID 76945332
(E)-3-chloro-3-(2-iodo-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 114029376
3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enenitrile
CID 2781085
3-chloro-3-(4-methoxy-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 76945243
3-chloro-3-(2-methyl-6-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 76945274

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-pyridin-4-yl-2-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of 3-chloro-3-pyridin-4-yl-2-thiophen-2-ylprop-2-enenitrile (CID 76945308) is 3-chloro-3-pyridin-4-yl-2-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for 3-chloro-3-pyridin-4-yl-2-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for 3-chloro-3-pyridin-4-yl-2-thiophen-2-ylprop-2-enenitrile is N#CC(=C(Cl)c1ccncc1)c1cccs1.
What is the InChIKey of 3-chloro-3-pyridin-4-yl-2-thiophen-2-ylprop-2-enenitrile?
The InChIKey is ADYQLOREJJIIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2S/c13-12(9-3-5-15-6-4-9)10(8-14)11-2-1-7-16-11/h1-7H.
What are the key properties of 3-chloro-3-pyridin-4-yl-2-thiophen-2-ylprop-2-enenitrile?
3-chloro-3-pyridin-4-yl-2-thiophen-2-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 3-chloro-3-pyridin-4-yl-2-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 76945308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).