2-thiophen-2-ylethyl 3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate

C26H29NO8S — CID 54317413

IUPAC2-thiophen-2-ylethyl 3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate
SMILESCC(C)COC(=O)Oc1ccc(C=C(C#N)C(=O)OCCc2cccs2)cc1OC(=O)OCC(C)C
InChIInChI=1S/C26H29NO8S/c1-17(2)15-32-25(29)34-22-8-7-19(13-23(22)35-26(30)33-16-18(3)4)12-20(14-27)24(28)31-10-9-21-6-5-11-36-21/h5-8,11-13,17-18H,9-10,15-16H2,1-4H3
InChIKeySPEUWGVSGXFRQZ-UHFFFAOYSA-N
MW515.58 g/mol
LogP5.78
Rot. Bonds11

About 2-thiophen-2-ylethyl 3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate

2-thiophen-2-ylethyl 3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate (PubChem CID 54317413) has the molecular formula C26H29NO8S and a molecular weight of 515.58 g/mol. Its IUPAC name is 2-thiophen-2-ylethyl 3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name2-thiophen-2-ylethyl 3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate
PubChem CID54317413
Molecular FormulaC26H29NO8S
Molecular Weight515.58 g/mol
Exact Mass515.16
IUPAC Name2-thiophen-2-ylethyl 3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate
SMILESCC(C)COC(=O)Oc1ccc(C=C(C#N)C(=O)OCCc2cccs2)cc1OC(=O)OCC(C)C
InChIInChI=1S/C26H29NO8S/c1-17(2)15-32-25(29)34-22-8-7-19(13-23(22)35-26(30)33-16-18(3)4)12-20(14-27)24(28)31-10-9-21-6-5-11-36-21/h5-8,11-13,17-18H,9-10,15-16H2,1-4H3
InChIKeySPEUWGVSGXFRQZ-UHFFFAOYSA-N
XLogP5.78
TPSA121.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

2-thiophen-2-ylethyl 2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 54457878
2-phenoxyethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate
CID 54122616
[4-[(E)-2-cyano-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2688492
1-pyridin-2-ylethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate
CID 67796872
2-methoxyethyl (Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 23007410
ethyl 3-(4-butanoyloxy-3-ethoxyphenyl)-2-cyanoprop-2-enoate
CID 3467794
2-methylpropyl 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate
CID 139577795
2-thiophen-2-ylethyl 3-(2-carbamoyloxy-3,4-diethylphenyl)-2-cyanoprop-2-enoate
CID 67795161
[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2676847
5-[(E)-2-cyano-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid
CID 139578090
2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate
CID 7948288
(E)-2-(2-fluorobenzoyl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile
CID 9337488

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-ylethyl 3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate?
The IUPAC name of 2-thiophen-2-ylethyl 3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate (CID 54317413) is 2-thiophen-2-ylethyl 3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for 2-thiophen-2-ylethyl 3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for 2-thiophen-2-ylethyl 3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate is CC(C)COC(=O)Oc1ccc(C=C(C#N)C(=O)OCCc2cccs2)cc1OC(=O)OCC(C)C.
What is the InChIKey of 2-thiophen-2-ylethyl 3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate?
The InChIKey is SPEUWGVSGXFRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO8S/c1-17(2)15-32-25(29)34-22-8-7-19(13-23(22)35-26(30)33-16-18(3)4)12-20(14-27)24(28)31-10-9-21-6-5-11-36-21/h5-8,11-13,17-18H,9-10,15-16H2,1-4H3.
What are the key properties of 2-thiophen-2-ylethyl 3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate?
2-thiophen-2-ylethyl 3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate has a molecular weight of 515.58 g/mol, XLogP of 5.78, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-ylethyl 3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 54317413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).