prop-2-enyl (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyanoprop-2-enoate

C17H12ClNO2S — CID 52559148

IUPACprop-2-enyl (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyanoprop-2-enoate
SMILESC=CCOC(=O)/C(C#N)=C\c1ccc(-c2ccccc2Cl)s1
InChIInChI=1S/C17H12ClNO2S/c1-2-9-21-17(20)12(11-19)10-13-7-8-16(22-13)14-5-3-4-6-15(14)18/h2-8,10H,1,9H2/b12-10-
InChIKeyUHHSZQLURUDRKM-BENRWUELSA-N
MW329.81 g/mol
LogP4.70
Rot. Bonds5

About prop-2-enyl (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyanoprop-2-enoate

prop-2-enyl (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyanoprop-2-enoate (PubChem CID 52559148) has the molecular formula C17H12ClNO2S and a molecular weight of 329.81 g/mol. Its IUPAC name is prop-2-enyl (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyanoprop-2-enoate
PubChem CID52559148
Molecular FormulaC17H12ClNO2S
Molecular Weight329.81 g/mol
Exact Mass329.03
IUPAC Nameprop-2-enyl (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyanoprop-2-enoate
SMILESC=CCOC(=O)/C(C#N)=C\c1ccc(-c2ccccc2Cl)s1
InChIInChI=1S/C17H12ClNO2S/c1-2-9-21-17(20)12(11-19)10-13-7-8-16(22-13)14-5-3-4-6-15(14)18/h2-8,10H,1,9H2/b12-10-
InChIKeyUHHSZQLURUDRKM-BENRWUELSA-N
XLogP4.70
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze prop-2-enyl (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyanoprop-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 prop-2-enyl (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyanoprop-2-enoate?
The IUPAC name of prop-2-enyl (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyanoprop-2-enoate (CID 52559148) is prop-2-enyl (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for prop-2-enyl (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for prop-2-enyl (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyanoprop-2-enoate is C=CCOC(=O)/C(C#N)=C\c1ccc(-c2ccccc2Cl)s1.
What is the InChIKey of prop-2-enyl (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyanoprop-2-enoate?
The InChIKey is UHHSZQLURUDRKM-BENRWUELSA-N. The full InChI is InChI=1S/C17H12ClNO2S/c1-2-9-21-17(20)12(11-19)10-13-7-8-16(22-13)14-5-3-4-6-15(14)18/h2-8,10H,1,9H2/b12-10-.
What are the key properties of prop-2-enyl (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyanoprop-2-enoate?
prop-2-enyl (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyanoprop-2-enoate has a molecular weight of 329.81 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 52559148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).