(Z)-3-(1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile

C19H15NO2S — CID 90666788

IUPAC(Z)-3-(1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C(C#N)=C/c2cc3ccccc3s2)cc1OC
InChIInChI=1S/C19H15NO2S/c1-21-17-8-7-13(11-18(17)22-2)15(12-20)10-16-9-14-5-3-4-6-19(14)23-16/h3-11H,1-2H3/b15-10+
InChIKeyMCZVFODJFYCCAX-XNTDXEJSSA-N
MW321.40 g/mol
LogP4.98
Rot. Bonds4

About (Z)-3-(1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile

(Z)-3-(1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 90666788) has the molecular formula C19H15NO2S and a molecular weight of 321.40 g/mol. Its IUPAC name is (Z)-3-(1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
PubChem CID90666788
Molecular FormulaC19H15NO2S
Molecular Weight321.40 g/mol
Exact Mass321.08
IUPAC Name(Z)-3-(1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C(C#N)=C/c2cc3ccccc3s2)cc1OC
InChIInChI=1S/C19H15NO2S/c1-21-17-8-7-13(11-18(17)22-2)15(12-20)10-16-9-14-5-3-4-6-19(14)23-16/h3-11H,1-2H3/b15-10+
InChIKeyMCZVFODJFYCCAX-XNTDXEJSSA-N
XLogP4.98
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 54.98
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)-3-(1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile (CID 90666788) is (Z)-3-(1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile is COc1ccc(/C(C#N)=C/c2cc3ccccc3s2)cc1OC.
What is the InChIKey of (Z)-3-(1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is MCZVFODJFYCCAX-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H15NO2S/c1-21-17-8-7-13(11-18(17)22-2)15(12-20)10-16-9-14-5-3-4-6-19(14)23-16/h3-11H,1-2H3/b15-10+.
What are the key properties of (Z)-3-(1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?
(Z)-3-(1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 321.40 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 90666788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).