(Z)-2-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)prop-2-enenitrile

C18H11NO2S — CID 127053282

IUPAC(Z)-2-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc2ccccc2s1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H11NO2S/c19-10-14(12-5-6-16-17(9-12)21-11-20-16)8-15-7-13-3-1-2-4-18(13)22-15/h1-9H,11H2/b14-8+
InChIKeyLCQQAWHELHUUTI-RIYZIHGNSA-N
MW305.36 g/mol
LogP4.69
Rot. Bonds2

About (Z)-2-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)prop-2-enenitrile

(Z)-2-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)prop-2-enenitrile (PubChem CID 127053282) has the molecular formula C18H11NO2S and a molecular weight of 305.36 g/mol. Its IUPAC name is (Z)-2-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)prop-2-enenitrile
PubChem CID127053282
Molecular FormulaC18H11NO2S
Molecular Weight305.36 g/mol
Exact Mass305.05
IUPAC Name(Z)-2-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc2ccccc2s1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H11NO2S/c19-10-14(12-5-6-16-17(9-12)21-11-20-16)8-15-7-13-3-1-2-4-18(13)22-15/h1-9H,11H2/b14-8+
InChIKeyLCQQAWHELHUUTI-RIYZIHGNSA-N
XLogP4.69
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-2-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)prop-2-enenitrile (CID 127053282) is (Z)-2-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)prop-2-enenitrile is N#C/C(=C\c1cc2ccccc2s1)c1ccc2c(c1)OCO2.
What is the InChIKey of (Z)-2-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)prop-2-enenitrile?
The InChIKey is LCQQAWHELHUUTI-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H11NO2S/c19-10-14(12-5-6-16-17(9-12)21-11-20-16)8-15-7-13-3-1-2-4-18(13)22-15/h1-9H,11H2/b14-8+.
What are the key properties of (Z)-2-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)prop-2-enenitrile?
(Z)-2-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)prop-2-enenitrile has a molecular weight of 305.36 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 127053282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).