S-(4-chlorophenyl) 2-cyano-3-hydroxybut-2-enethioate;N,N-diethylethanamine

C17H23ClN2O2S — CID 173437434

IUPACS-(4-chlorophenyl) 2-cyano-3-hydroxybut-2-enethioate;N,N-diethylethanamine
SMILESCC(O)=C(C#N)C(=O)Sc1ccc(Cl)cc1.CCN(CC)CC
InChIInChI=1S/C11H8ClNO2S.C6H15N/c1-7(14)10(6-13)11(15)16-9-4-2-8(12)3-5-9;1-4-7(5-2)6-3/h2-5,14H,1H3;4-6H2,1-3H3
InChIKeyCMGNPBRHGZYTIZ-UHFFFAOYSA-N
MW354.90 g/mol
LogP4.66
Rot. Bonds5

About S-(4-chlorophenyl) 2-cyano-3-hydroxybut-2-enethioate;N,N-diethylethanamine

S-(4-chlorophenyl) 2-cyano-3-hydroxybut-2-enethioate;N,N-diethylethanamine (PubChem CID 173437434) has the molecular formula C17H23ClN2O2S and a molecular weight of 354.90 g/mol. Its IUPAC name is S-(4-chlorophenyl) 2-cyano-3-hydroxybut-2-enethioate;N,N-diethylethanamine.

Molecular Properties

Compound NameS-(4-chlorophenyl) 2-cyano-3-hydroxybut-2-enethioate;N,N-diethylethanamine
PubChem CID173437434
Molecular FormulaC17H23ClN2O2S
Molecular Weight354.90 g/mol
Exact Mass354.12
IUPAC NameS-(4-chlorophenyl) 2-cyano-3-hydroxybut-2-enethioate;N,N-diethylethanamine
SMILESCC(O)=C(C#N)C(=O)Sc1ccc(Cl)cc1.CCN(CC)CC
InChIInChI=1S/C11H8ClNO2S.C6H15N/c1-7(14)10(6-13)11(15)16-9-4-2-8(12)3-5-9;1-4-7(5-2)6-3/h2-5,14H,1H3;4-6H2,1-3H3
InChIKeyCMGNPBRHGZYTIZ-UHFFFAOYSA-N
XLogP4.66
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.90
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-(4-chlorophenyl) 2-cyano-3-hydroxybut-2-enethioate;N,N-diethylethanamine 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 S-(4-chlorophenyl) 2-cyano-3-hydroxybut-2-enethioate;N,N-diethylethanamine?
The IUPAC name of S-(4-chlorophenyl) 2-cyano-3-hydroxybut-2-enethioate;N,N-diethylethanamine (CID 173437434) is S-(4-chlorophenyl) 2-cyano-3-hydroxybut-2-enethioate;N,N-diethylethanamine.
What is the SMILES notation for S-(4-chlorophenyl) 2-cyano-3-hydroxybut-2-enethioate;N,N-diethylethanamine?
The canonical SMILES for S-(4-chlorophenyl) 2-cyano-3-hydroxybut-2-enethioate;N,N-diethylethanamine is CC(O)=C(C#N)C(=O)Sc1ccc(Cl)cc1.CCN(CC)CC.
What is the InChIKey of S-(4-chlorophenyl) 2-cyano-3-hydroxybut-2-enethioate;N,N-diethylethanamine?
The InChIKey is CMGNPBRHGZYTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2S.C6H15N/c1-7(14)10(6-13)11(15)16-9-4-2-8(12)3-5-9;1-4-7(5-2)6-3/h2-5,14H,1H3;4-6H2,1-3H3.
What are the key properties of S-(4-chlorophenyl) 2-cyano-3-hydroxybut-2-enethioate;N,N-diethylethanamine?
S-(4-chlorophenyl) 2-cyano-3-hydroxybut-2-enethioate;N,N-diethylethanamine has a molecular weight of 354.90 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-chlorophenyl) 2-cyano-3-hydroxybut-2-enethioate;N,N-diethylethanamine is sourced from PubChem (CID 173437434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).