ethyl 1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate

C18H26N3O2S+ — CID 9169595

IUPACethyl 1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cn2c(C)c(C)c(C)c(C#N)c2=S)CC1
InChIInChI=1S/C18H25N3O2S/c1-5-23-18(22)15-6-8-20(9-7-15)11-21-14(4)12(2)13(3)16(10-19)17(21)24/h15H,5-9,11H2,1-4H3/p+1
InChIKeyYTNRWUOJFBVVML-UHFFFAOYSA-O
MW348.49 g/mol
LogP1.83
Rot. Bonds4

About ethyl 1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate

ethyl 1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate (PubChem CID 9169595) has the molecular formula C18H26N3O2S+ and a molecular weight of 348.49 g/mol. Its IUPAC name is ethyl 1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate
PubChem CID9169595
Molecular FormulaC18H26N3O2S+
Molecular Weight348.49 g/mol
Exact Mass348.17
IUPAC Nameethyl 1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cn2c(C)c(C)c(C)c(C#N)c2=S)CC1
InChIInChI=1S/C18H25N3O2S/c1-5-23-18(22)15-6-8-20(9-7-15)11-21-14(4)12(2)13(3)16(10-19)17(21)24/h15H,5-9,11H2,1-4H3/p+1
InChIKeyYTNRWUOJFBVVML-UHFFFAOYSA-O
XLogP1.83
TPSA59.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate with MolForge

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Related Compounds

ethyl (3S)-1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate
CID 9169739
ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-3-carboxylate
CID 9169683
ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate
CID 9169684
ethyl 1-[3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidin-1-ium-4-carboxylate
CID 8931170
ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-4-carboxylate
CID 9245475
ethyl (3S)-1-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 8532486
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
ethyl 1-(cyanomethyl)piperidine-4-carboxylate
CID 20754608
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 1-[(4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7047536
ethyl 1-(2-cyanophenyl)piperidine-3-carboxylate
CID 43180301
ethyl 1-[5-cyano-4-methyl-6-oxo-3-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propyl-2-pyridinyl]piperidine-4-carboxylate
CID 6316923

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate (CID 9169595) is ethyl 1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](Cn2c(C)c(C)c(C)c(C#N)c2=S)CC1.
What is the InChIKey of ethyl 1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is YTNRWUOJFBVVML-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25N3O2S/c1-5-23-18(22)15-6-8-20(9-7-15)11-21-14(4)12(2)13(3)16(10-19)17(21)24/h15H,5-9,11H2,1-4H3/p+1.
What are the key properties of ethyl 1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 348.49 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 9169595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).