ethyl 6-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate

C20H19ClN2O4S — CID 27724312

IUPACethyl 6-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCc2cc(Cl)c3c(c2)OCCCO3)nc1C
InChIInChI=1S/C20H19ClN2O4S/c1-3-25-20(24)15-9-14(10-22)19(23-12(15)2)28-11-13-7-16(21)18-17(8-13)26-5-4-6-27-18/h7-9H,3-6,11H2,1-2H3
InChIKeyPOUKGUOWWZMROS-UHFFFAOYSA-N
MW418.90 g/mol
LogP4.55
Rot. Bonds5

About ethyl 6-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate

ethyl 6-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate (PubChem CID 27724312) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is ethyl 6-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate
PubChem CID27724312
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC Nameethyl 6-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCc2cc(Cl)c3c(c2)OCCCO3)nc1C
InChIInChI=1S/C20H19ClN2O4S/c1-3-25-20(24)15-9-14(10-22)19(23-12(15)2)28-11-13-7-16(21)18-17(8-13)26-5-4-6-27-18/h7-9H,3-6,11H2,1-2H3
InChIKeyPOUKGUOWWZMROS-UHFFFAOYSA-N
XLogP4.55
TPSA81.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate 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 5-cyano-6-(cyanomethylsulfanyl)-2-methylpyridine-3-carboxylate
CID 2385885
ethyl 5-cyano-2-methyl-6-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8935272
ethyl 6-[[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate
CID 16556726
ethyl 6-[[4-[3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate
CID 46083664
ethyl 5-cyano-6-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2-methylpyridine-3-carboxylate
CID 24667586
ethyl 5-cyano-2-methyl-6-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 17410405
ethyl 2-amino-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoate
CID 62962393
ethyl 6-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate
CID 24558213
ethyl 5-cyano-6-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpyridine-3-carboxylate
CID 8602768
ethyl 6-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24578227
ethyl 6-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-5-cyano-2-methylpyridine-3-carboxylate
CID 43015227
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
CID 47129259

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate (CID 27724312) is ethyl 6-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(SCc2cc(Cl)c3c(c2)OCCCO3)nc1C.
What is the InChIKey of ethyl 6-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate?
The InChIKey is POUKGUOWWZMROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c1-3-25-20(24)15-9-14(10-22)19(23-12(15)2)28-11-13-7-16(21)18-17(8-13)26-5-4-6-27-18/h7-9H,3-6,11H2,1-2H3.
What are the key properties of ethyl 6-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate?
ethyl 6-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate has a molecular weight of 418.90 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 27724312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).