(E)-3-(1-benzothiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

C20H17NO3S — CID 86303307

IUPAC(E)-3-(1-benzothiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C(C#N)=C\c2cc3ccccc3s2)cc(OC)c1OC
InChIInChI=1S/C20H17NO3S/c1-22-17-10-14(11-18(23-2)20(17)24-3)15(12-21)9-16-8-13-6-4-5-7-19(13)25-16/h4-11H,1-3H3/b15-9-
InChIKeyXAEOBWGOFADLLO-DHDCSXOGSA-N
MW351.43 g/mol
LogP4.99
Rot. Bonds5

About (E)-3-(1-benzothiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

(E)-3-(1-benzothiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 86303307) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is (E)-3-(1-benzothiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1-benzothiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
PubChem CID86303307
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name(E)-3-(1-benzothiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C(C#N)=C\c2cc3ccccc3s2)cc(OC)c1OC
InChIInChI=1S/C20H17NO3S/c1-22-17-10-14(11-18(23-2)20(17)24-3)15(12-21)9-16-8-13-6-4-5-7-19(13)25-16/h4-11H,1-3H3/b15-9-
InChIKeyXAEOBWGOFADLLO-DHDCSXOGSA-N
XLogP4.99
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (E)-3-(1-benzothiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(1-benzothiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (CID 86303307) is (E)-3-(1-benzothiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(1-benzothiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(1-benzothiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is COc1cc(/C(C#N)=C\c2cc3ccccc3s2)cc(OC)c1OC.
What is the InChIKey of (E)-3-(1-benzothiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is XAEOBWGOFADLLO-DHDCSXOGSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-22-17-10-14(11-18(23-2)20(17)24-3)15(12-21)9-16-8-13-6-4-5-7-19(13)25-16/h4-11H,1-3H3/b15-9-.
What are the key properties of (E)-3-(1-benzothiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
(E)-3-(1-benzothiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 351.43 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzothiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 86303307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).