ethyl (Z)-2-cyano-3-(3-phenyl-2-benzothiophen-1-yl)prop-2-enoate

C20H15NO2S — CID 134907300

IUPACethyl (Z)-2-cyano-3-(3-phenyl-2-benzothiophen-1-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1sc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C20H15NO2S/c1-2-23-20(22)15(13-21)12-18-16-10-6-7-11-17(16)19(24-18)14-8-4-3-5-9-14/h3-12H,2H2,1H3/b15-12-
InChIKeyQHMASILSZNLXDG-QINSGFPZSA-N
MW333.41 g/mol
LogP5.04
Rot. Bonds4

About ethyl (Z)-2-cyano-3-(3-phenyl-2-benzothiophen-1-yl)prop-2-enoate

ethyl (Z)-2-cyano-3-(3-phenyl-2-benzothiophen-1-yl)prop-2-enoate (PubChem CID 134907300) has the molecular formula C20H15NO2S and a molecular weight of 333.41 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-(3-phenyl-2-benzothiophen-1-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-(3-phenyl-2-benzothiophen-1-yl)prop-2-enoate
PubChem CID134907300
Molecular FormulaC20H15NO2S
Molecular Weight333.41 g/mol
Exact Mass333.08
IUPAC Nameethyl (Z)-2-cyano-3-(3-phenyl-2-benzothiophen-1-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1sc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C20H15NO2S/c1-2-23-20(22)15(13-21)12-18-16-10-6-7-11-17(16)19(24-18)14-8-4-3-5-9-14/h3-12H,2H2,1H3/b15-12-
InChIKeyQHMASILSZNLXDG-QINSGFPZSA-N
XLogP5.04
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.41
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-(3-phenyl-2-benzothiophen-1-yl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-(3-phenyl-2-benzothiophen-1-yl)prop-2-enoate (CID 134907300) is ethyl (Z)-2-cyano-3-(3-phenyl-2-benzothiophen-1-yl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-(3-phenyl-2-benzothiophen-1-yl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-(3-phenyl-2-benzothiophen-1-yl)prop-2-enoate is CCOC(=O)/C(C#N)=C\c1sc(-c2ccccc2)c2ccccc12.
What is the InChIKey of ethyl (Z)-2-cyano-3-(3-phenyl-2-benzothiophen-1-yl)prop-2-enoate?
The InChIKey is QHMASILSZNLXDG-QINSGFPZSA-N. The full InChI is InChI=1S/C20H15NO2S/c1-2-23-20(22)15(13-21)12-18-16-10-6-7-11-17(16)19(24-18)14-8-4-3-5-9-14/h3-12H,2H2,1H3/b15-12-.
What are the key properties of ethyl (Z)-2-cyano-3-(3-phenyl-2-benzothiophen-1-yl)prop-2-enoate?
ethyl (Z)-2-cyano-3-(3-phenyl-2-benzothiophen-1-yl)prop-2-enoate has a molecular weight of 333.41 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-(3-phenyl-2-benzothiophen-1-yl)prop-2-enoate is sourced from PubChem (CID 134907300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).