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

C20H17NO3S — CID 118731501

IUPAC(Z)-3-(1-benzothiophen-3-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C(C#N)=C/c2csc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C20H17NO3S/c1-22-17-9-13(10-18(23-2)20(17)24-3)14(11-21)8-15-12-25-19-7-5-4-6-16(15)19/h4-10,12H,1-3H3/b14-8+
InChIKeyLJHKOZKMIRSYDV-RIYZIHGNSA-N
MW351.43 g/mol
LogP4.99
Rot. Bonds5

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

(Z)-3-(1-benzothiophen-3-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 118731501) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is (Z)-3-(1-benzothiophen-3-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(1-benzothiophen-3-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
PubChem CID118731501
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name(Z)-3-(1-benzothiophen-3-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C(C#N)=C/c2csc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C20H17NO3S/c1-22-17-9-13(10-18(23-2)20(17)24-3)14(11-21)8-15-12-25-19-7-5-4-6-16(15)19/h4-10,12H,1-3H3/b14-8+
InChIKeyLJHKOZKMIRSYDV-RIYZIHGNSA-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 (Z)-3-(1-benzothiophen-3-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(1-benzothiophen-3-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (CID 118731501) is (Z)-3-(1-benzothiophen-3-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(1-benzothiophen-3-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(1-benzothiophen-3-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is COc1cc(/C(C#N)=C/c2csc3ccccc23)cc(OC)c1OC.
What is the InChIKey of (Z)-3-(1-benzothiophen-3-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is LJHKOZKMIRSYDV-RIYZIHGNSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-22-17-9-13(10-18(23-2)20(17)24-3)14(11-21)8-15-12-25-19-7-5-4-6-16(15)19/h4-10,12H,1-3H3/b14-8+.
What are the key properties of (Z)-3-(1-benzothiophen-3-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
(Z)-3-(1-benzothiophen-3-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 (Z)-3-(1-benzothiophen-3-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 118731501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).