3-(1-benzothiophen-3-yl)-3-chloro-2-thiophen-2-ylprop-2-enenitrile

C15H8ClNS2 — CID 76945332

IUPAC3-(1-benzothiophen-3-yl)-3-chloro-2-thiophen-2-ylprop-2-enenitrile
SMILESN#CC(=C(Cl)c1csc2ccccc12)c1cccs1
InChIInChI=1S/C15H8ClNS2/c16-15(11(8-17)14-6-3-7-18-14)12-9-19-13-5-2-1-4-10(12)13/h1-7,9H
InChIKeyQLZRVGIAASKCTC-UHFFFAOYSA-N
MW301.82 g/mol
LogP5.59
Rot. Bonds2

About 3-(1-benzothiophen-3-yl)-3-chloro-2-thiophen-2-ylprop-2-enenitrile

3-(1-benzothiophen-3-yl)-3-chloro-2-thiophen-2-ylprop-2-enenitrile (PubChem CID 76945332) has the molecular formula C15H8ClNS2 and a molecular weight of 301.82 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-yl)-3-chloro-2-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name3-(1-benzothiophen-3-yl)-3-chloro-2-thiophen-2-ylprop-2-enenitrile
PubChem CID76945332
Molecular FormulaC15H8ClNS2
Molecular Weight301.82 g/mol
Exact Mass300.98
IUPAC Name3-(1-benzothiophen-3-yl)-3-chloro-2-thiophen-2-ylprop-2-enenitrile
SMILESN#CC(=C(Cl)c1csc2ccccc12)c1cccs1
InChIInChI=1S/C15H8ClNS2/c16-15(11(8-17)14-6-3-7-18-14)12-9-19-13-5-2-1-4-10(12)13/h1-7,9H
InChIKeyQLZRVGIAASKCTC-UHFFFAOYSA-N
XLogP5.59
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.82
LogP ≤ 55.59
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 3-(1-benzothiophen-3-yl)-3-chloro-2-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of 3-(1-benzothiophen-3-yl)-3-chloro-2-thiophen-2-ylprop-2-enenitrile (CID 76945332) is 3-(1-benzothiophen-3-yl)-3-chloro-2-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for 3-(1-benzothiophen-3-yl)-3-chloro-2-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for 3-(1-benzothiophen-3-yl)-3-chloro-2-thiophen-2-ylprop-2-enenitrile is N#CC(=C(Cl)c1csc2ccccc12)c1cccs1.
What is the InChIKey of 3-(1-benzothiophen-3-yl)-3-chloro-2-thiophen-2-ylprop-2-enenitrile?
The InChIKey is QLZRVGIAASKCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClNS2/c16-15(11(8-17)14-6-3-7-18-14)12-9-19-13-5-2-1-4-10(12)13/h1-7,9H.
What are the key properties of 3-(1-benzothiophen-3-yl)-3-chloro-2-thiophen-2-ylprop-2-enenitrile?
3-(1-benzothiophen-3-yl)-3-chloro-2-thiophen-2-ylprop-2-enenitrile has a molecular weight of 301.82 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-yl)-3-chloro-2-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 76945332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).