ethyl (Z)-2-cyano-3-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-enoate

C14H16N2O2S — CID 20849643

IUPACethyl (Z)-2-cyano-3-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\N1CCCC1c1cccs1
InChIInChI=1S/C14H16N2O2S/c1-2-18-14(17)11(9-15)10-16-7-3-5-12(16)13-6-4-8-19-13/h4,6,8,10,12H,2-3,5,7H2,1H3/b11-10-
InChIKeyUKLNLYQKFHBEBJ-KHPPLWFESA-N
MW276.36 g/mol
LogP2.86
Rot. Bonds4

About ethyl (Z)-2-cyano-3-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-enoate

ethyl (Z)-2-cyano-3-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-enoate (PubChem CID 20849643) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-enoate
PubChem CID20849643
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Nameethyl (Z)-2-cyano-3-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\N1CCCC1c1cccs1
InChIInChI=1S/C14H16N2O2S/c1-2-18-14(17)11(9-15)10-16-7-3-5-12(16)13-6-4-8-19-13/h4,6,8,10,12H,2-3,5,7H2,1H3/b11-10-
InChIKeyUKLNLYQKFHBEBJ-KHPPLWFESA-N
XLogP2.86
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (Z)-2-cyano-3-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-enoate (CID 20849643) is ethyl (Z)-2-cyano-3-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-enoate is CCOC(=O)/C(C#N)=C\N1CCCC1c1cccs1.
What is the InChIKey of ethyl (Z)-2-cyano-3-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-enoate?
The InChIKey is UKLNLYQKFHBEBJ-KHPPLWFESA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-2-18-14(17)11(9-15)10-16-7-3-5-12(16)13-6-4-8-19-13/h4,6,8,10,12H,2-3,5,7H2,1H3/b11-10-.
What are the key properties of ethyl (Z)-2-cyano-3-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-enoate?
ethyl (Z)-2-cyano-3-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-enoate has a molecular weight of 276.36 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-enoate is sourced from PubChem (CID 20849643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).