propyl 3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-3-ethylsulfanylprop-2-enoate

C15H18ClN3O2S — CID 3678074

IUPACpropyl 3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-3-ethylsulfanylprop-2-enoate
SMILESCCCOC(=O)C(C#N)=C(NCc1ccc(Cl)nc1)SCC
InChIInChI=1S/C15H18ClN3O2S/c1-3-7-21-15(20)12(8-17)14(22-4-2)19-10-11-5-6-13(16)18-9-11/h5-6,9,19H,3-4,7,10H2,1-2H3
InChIKeyDVKJYUCUPWELBZ-UHFFFAOYSA-N
MW339.85 g/mol
LogP3.27
Rot. Bonds8

About propyl 3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-3-ethylsulfanylprop-2-enoate

propyl 3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-3-ethylsulfanylprop-2-enoate (PubChem CID 3678074) has the molecular formula C15H18ClN3O2S and a molecular weight of 339.85 g/mol. Its IUPAC name is propyl 3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-3-ethylsulfanylprop-2-enoate.

Molecular Properties

Compound Namepropyl 3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-3-ethylsulfanylprop-2-enoate
PubChem CID3678074
Molecular FormulaC15H18ClN3O2S
Molecular Weight339.85 g/mol
Exact Mass339.08
IUPAC Namepropyl 3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-3-ethylsulfanylprop-2-enoate
SMILESCCCOC(=O)C(C#N)=C(NCc1ccc(Cl)nc1)SCC
InChIInChI=1S/C15H18ClN3O2S/c1-3-7-21-15(20)12(8-17)14(22-4-2)19-10-11-5-6-13(16)18-9-11/h5-6,9,19H,3-4,7,10H2,1-2H3
InChIKeyDVKJYUCUPWELBZ-UHFFFAOYSA-N
XLogP3.27
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze propyl 3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-3-ethylsulfanylprop-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

Related Compounds

ethyl (E)-3-amino-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanoprop-2-enoate
CID 6511667
2-[[(6-chloro-3-pyridinyl)methylamino]-(ethylamino)methylidene]propanedinitrile
CID 1275941
2-ethoxyethyl (Z)-2-cyano-3-[(6-fluoro-3-pyridinyl)methylamino]-4-methylpent-2-enoate
CID 11279085
2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylbutanamide
CID 77144550
ethyl 2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate
CID 3471874
2-ethoxyethyl (Z)-3-[(4-chlorophenyl)methylamino]-2-cyanopent-2-enoate
CID 3037460
potassium N-[(6-chloro-3-pyridinyl)methyl]carbamodithioate
CID 11807316
ethanol;ethyl 2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate
CID 139069540
(2S)-2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylpentanethioamide
CID 87549308
(6-chloro-3-pyridinyl)methylcarbamodithioic acid
CID 11807317
2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-4-methylpent-2-enoate
CID 24770338
propyl 3-amino-2-cyano-3-phenylprop-2-enoate
CID 141484853

Frequently Asked Questions

What is the IUPAC name of propyl 3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-3-ethylsulfanylprop-2-enoate?
The IUPAC name of propyl 3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-3-ethylsulfanylprop-2-enoate (CID 3678074) is propyl 3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-3-ethylsulfanylprop-2-enoate.
What is the SMILES notation for propyl 3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-3-ethylsulfanylprop-2-enoate?
The canonical SMILES for propyl 3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-3-ethylsulfanylprop-2-enoate is CCCOC(=O)C(C#N)=C(NCc1ccc(Cl)nc1)SCC.
What is the InChIKey of propyl 3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-3-ethylsulfanylprop-2-enoate?
The InChIKey is DVKJYUCUPWELBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2S/c1-3-7-21-15(20)12(8-17)14(22-4-2)19-10-11-5-6-13(16)18-9-11/h5-6,9,19H,3-4,7,10H2,1-2H3.
What are the key properties of propyl 3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-3-ethylsulfanylprop-2-enoate?
propyl 3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-3-ethylsulfanylprop-2-enoate has a molecular weight of 339.85 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-3-ethylsulfanylprop-2-enoate is sourced from PubChem (CID 3678074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).