ethyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate

C16H16ClN3O2S — CID 169368107

IUPACethyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(Sc2ccc(/N=C(/N)CCl)cc2)c1
InChIInChI=1S/C16H16ClN3O2S/c1-2-22-16(21)11-7-8-19-15(9-11)23-13-5-3-12(4-6-13)20-14(18)10-17/h3-9H,2,10H2,1H3,(H2,18,20)
InChIKeyLEJYMMDWOPQAHM-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.64
Rot. Bonds6

About ethyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate

ethyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate (PubChem CID 169368107) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is ethyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate
PubChem CID169368107
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC Nameethyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(Sc2ccc(/N=C(/N)CCl)cc2)c1
InChIInChI=1S/C16H16ClN3O2S/c1-2-22-16(21)11-7-8-19-15(9-11)23-13-5-3-12(4-6-13)20-14(18)10-17/h3-9H,2,10H2,1H3,(H2,18,20)
InChIKeyLEJYMMDWOPQAHM-UHFFFAOYSA-N
XLogP3.64
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate
CID 169366929
ethyl 2-(4-bromophenyl)sulfanylpyridine-4-carboxylate
CID 169336860
ethyl 2-[3-[(1-amino-2-chloroethylidene)amino]phenoxy]pyridine-4-carboxylate
CID 169368008
ethyl 4-[(1-amino-2-chloroethylidene)amino]-2-methylbenzoate
CID 169369720
ethyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylpyridine-4-carboxylate
CID 169339605
pentyl 4-[(1-amino-2-chloroethylidene)amino]benzoate
CID 169368034
methyl 2-(3,4-dichlorophenyl)sulfanylpyridine-4-carboxylate
CID 114075144
ethyl 2-[3-[(2-cyanoacetyl)amino]phenyl]sulfanylpyridine-4-carboxylate
CID 168522046
N'-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]-2-chloroethanimidamide
CID 169366488
ethyl 2-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfanylpyridine-4-carboxylate
CID 168563518
ethyl 3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoate
CID 169365928
ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate
CID 6341789

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate?
The IUPAC name of ethyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate (CID 169368107) is ethyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate is CCOC(=O)c1ccnc(Sc2ccc(/N=C(/N)CCl)cc2)c1.
What is the InChIKey of ethyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate?
The InChIKey is LEJYMMDWOPQAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c1-2-22-16(21)11-7-8-19-15(9-11)23-13-5-3-12(4-6-13)20-14(18)10-17/h3-9H,2,10H2,1H3,(H2,18,20).
What are the key properties of ethyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate?
ethyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate has a molecular weight of 349.84 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate is sourced from PubChem (CID 169368107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).