2-thiophen-2-ylethyl 2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

C17H15NO4S — CID 54457878

IUPAC2-thiophen-2-ylethyl 2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=C(C#N)C(=O)OCCc2cccs2)cc1O
InChIInChI=1S/C17H15NO4S/c1-21-16-5-4-12(10-15(16)19)9-13(11-18)17(20)22-7-6-14-3-2-8-23-14/h2-5,8-10,19H,6-7H2,1H3
InChIKeyWZMPUIXAVOAHCT-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.16
Rot. Bonds6

About 2-thiophen-2-ylethyl 2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

2-thiophen-2-ylethyl 2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 54457878) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-thiophen-2-ylethyl 2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-thiophen-2-ylethyl 2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
PubChem CID54457878
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name2-thiophen-2-ylethyl 2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=C(C#N)C(=O)OCCc2cccs2)cc1O
InChIInChI=1S/C17H15NO4S/c1-21-16-5-4-12(10-15(16)19)9-13(11-18)17(20)22-7-6-14-3-2-8-23-14/h2-5,8-10,19H,6-7H2,1H3
InChIKeyWZMPUIXAVOAHCT-UHFFFAOYSA-N
XLogP3.16
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-methoxyethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 6211834
2-thiophen-2-ylethyl 3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate
CID 54317413
prop-2-enyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 7972729
[4-[(E)-2-cyano-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2688492
2-methoxyethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2416813
2-[2-[3-[(Z)-1-cyano-2-(3-hydroxy-4-methoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 143994435
2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate
CID 7948288
2-methoxyethyl (Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 23007410
(E)-2-(2-fluorobenzoyl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile
CID 9337488
dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 57280673
(E)-2-(furan-2-carbonyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 9335552
benzyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4778573

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-ylethyl 2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of 2-thiophen-2-ylethyl 2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (CID 54457878) is 2-thiophen-2-ylethyl 2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-thiophen-2-ylethyl 2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for 2-thiophen-2-ylethyl 2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is COc1ccc(C=C(C#N)C(=O)OCCc2cccs2)cc1O.
What is the InChIKey of 2-thiophen-2-ylethyl 2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is WZMPUIXAVOAHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-21-16-5-4-12(10-15(16)19)9-13(11-18)17(20)22-7-6-14-3-2-8-23-14/h2-5,8-10,19H,6-7H2,1H3.
What are the key properties of 2-thiophen-2-ylethyl 2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
2-thiophen-2-ylethyl 2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 329.38 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-ylethyl 2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 54457878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).