2-thiophen-2-ylethyl 3-(2-carbamoyloxy-3,4-diethylphenyl)-2-cyanoprop-2-enoate

C21H22N2O4S — CID 67795161

IUPAC2-thiophen-2-ylethyl 3-(2-carbamoyloxy-3,4-diethylphenyl)-2-cyanoprop-2-enoate
SMILESCCc1ccc(C=C(C#N)C(=O)OCCc2cccs2)c(OC(N)=O)c1CC
InChIInChI=1S/C21H22N2O4S/c1-3-14-7-8-15(19(18(14)4-2)27-21(23)25)12-16(13-22)20(24)26-10-9-17-6-5-11-28-17/h5-8,11-12H,3-4,9-10H2,1-2H3,(H2,23,25)
InChIKeyGEXWWIJFKLWNCG-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.02
Rot. Bonds8

About 2-thiophen-2-ylethyl 3-(2-carbamoyloxy-3,4-diethylphenyl)-2-cyanoprop-2-enoate

2-thiophen-2-ylethyl 3-(2-carbamoyloxy-3,4-diethylphenyl)-2-cyanoprop-2-enoate (PubChem CID 67795161) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-thiophen-2-ylethyl 3-(2-carbamoyloxy-3,4-diethylphenyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name2-thiophen-2-ylethyl 3-(2-carbamoyloxy-3,4-diethylphenyl)-2-cyanoprop-2-enoate
PubChem CID67795161
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name2-thiophen-2-ylethyl 3-(2-carbamoyloxy-3,4-diethylphenyl)-2-cyanoprop-2-enoate
SMILESCCc1ccc(C=C(C#N)C(=O)OCCc2cccs2)c(OC(N)=O)c1CC
InChIInChI=1S/C21H22N2O4S/c1-3-14-7-8-15(19(18(14)4-2)27-21(23)25)12-16(13-22)20(24)26-10-9-17-6-5-11-28-17/h5-8,11-12H,3-4,9-10H2,1-2H3,(H2,23,25)
InChIKeyGEXWWIJFKLWNCG-UHFFFAOYSA-N
XLogP4.02
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.02
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-thiophen-2-ylethyl 2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 54457878
butyl 2-cyano-3-thiophen-2-ylprop-2-enoate
CID 76862668
2-thiophen-2-ylethyl 3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate
CID 54317413
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
propyl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 139578130
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217
2-methoxyethyl (Z)-2-cyano-3-(2-iodophenyl)prop-2-enoate
CID 2688487
2-methoxyethyl (E)-2-cyano-3-(2-iodophenyl)prop-2-enoate
CID 2688488
ethyl 2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate
CID 3381600
methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate
CID 86010028
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
CID 2426764

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-ylethyl 3-(2-carbamoyloxy-3,4-diethylphenyl)-2-cyanoprop-2-enoate?
The IUPAC name of 2-thiophen-2-ylethyl 3-(2-carbamoyloxy-3,4-diethylphenyl)-2-cyanoprop-2-enoate (CID 67795161) is 2-thiophen-2-ylethyl 3-(2-carbamoyloxy-3,4-diethylphenyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for 2-thiophen-2-ylethyl 3-(2-carbamoyloxy-3,4-diethylphenyl)-2-cyanoprop-2-enoate?
The canonical SMILES for 2-thiophen-2-ylethyl 3-(2-carbamoyloxy-3,4-diethylphenyl)-2-cyanoprop-2-enoate is CCc1ccc(C=C(C#N)C(=O)OCCc2cccs2)c(OC(N)=O)c1CC.
What is the InChIKey of 2-thiophen-2-ylethyl 3-(2-carbamoyloxy-3,4-diethylphenyl)-2-cyanoprop-2-enoate?
The InChIKey is GEXWWIJFKLWNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-3-14-7-8-15(19(18(14)4-2)27-21(23)25)12-16(13-22)20(24)26-10-9-17-6-5-11-28-17/h5-8,11-12H,3-4,9-10H2,1-2H3,(H2,23,25).
What are the key properties of 2-thiophen-2-ylethyl 3-(2-carbamoyloxy-3,4-diethylphenyl)-2-cyanoprop-2-enoate?
2-thiophen-2-ylethyl 3-(2-carbamoyloxy-3,4-diethylphenyl)-2-cyanoprop-2-enoate has a molecular weight of 398.48 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-ylethyl 3-(2-carbamoyloxy-3,4-diethylphenyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 67795161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).