ethyl 5-amino-4-cyano-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]thiophene-2-carboxylate

C15H22N3O2S+ — CID 8903295

IUPACethyl 5-amino-4-cyano-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1C[NH+]1CCC[C@@H](C)C1
InChIInChI=1S/C15H21N3O2S/c1-3-20-15(19)13-12(11(7-16)14(17)21-13)9-18-6-4-5-10(2)8-18/h10H,3-6,8-9,17H2,1-2H3/p+1/t10-/m1/s1
InChIKeyUGKXTILCLHPABI-SNVBAGLBSA-O
MW308.43 g/mol
LogP1.19
Rot. Bonds4

About ethyl 5-amino-4-cyano-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]thiophene-2-carboxylate (PubChem CID 8903295) has the molecular formula C15H22N3O2S+ and a molecular weight of 308.43 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]thiophene-2-carboxylate
PubChem CID8903295
Molecular FormulaC15H22N3O2S+
Molecular Weight308.43 g/mol
Exact Mass308.14
IUPAC Nameethyl 5-amino-4-cyano-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1C[NH+]1CCC[C@@H](C)C1
InChIInChI=1S/C15H21N3O2S/c1-3-20-15(19)13-12(11(7-16)14(17)21-13)9-18-6-4-5-10(2)8-18/h10H,3-6,8-9,17H2,1-2H3/p+1/t10-/m1/s1
InChIKeyUGKXTILCLHPABI-SNVBAGLBSA-O
XLogP1.19
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 5-amino-4-cyano-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]thiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-amino-3-(azocan-1-ium-1-ylmethyl)-4-cyanothiophene-2-carboxylate
CID 8583550
ethyl 5-amino-4-cyano-3-[(cyclooctylamino)methyl]thiophene-2-carboxylate
CID 9265156
ethyl 5-amino-4-cyano-3-[[(1R,2S)-2-methylcyclopropanecarbonyl]oxymethyl]thiophene-2-carboxylate
CID 7777915
ethyl 5-amino-4-cyano-3-[(4-hydroxypiperidin-1-yl)methyl]thiophene-2-carboxylate
CID 31480940
ethyl 5-amino-4-cyano-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylate
CID 8899129
ethyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate
CID 2467038
ethyl 5-amino-4-cyano-3-[[(1R)-cyclohex-3-ene-1-carbonyl]oxymethyl]thiophene-2-carboxylate
CID 40602624
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-cyclopropyl-[(4-methoxyphenyl)methyl]azanium
CID 8770528
ethyl 5-amino-4-cyano-3-[(2-hydroxybenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7797984
diethyl 3-methyl-5-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 2682032
ethyl 5-amino-4-cyano-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]thiophene-2-carboxylate
CID 9446171
ethyl 2-amino-4-[[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8929818

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]thiophene-2-carboxylate (CID 8903295) is ethyl 5-amino-4-cyano-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1C[NH+]1CCC[C@@H](C)C1.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]thiophene-2-carboxylate?
The InChIKey is UGKXTILCLHPABI-SNVBAGLBSA-O. The full InChI is InChI=1S/C15H21N3O2S/c1-3-20-15(19)13-12(11(7-16)14(17)21-13)9-18-6-4-5-10(2)8-18/h10H,3-6,8-9,17H2,1-2H3/p+1/t10-/m1/s1.
What are the key properties of ethyl 5-amino-4-cyano-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]thiophene-2-carboxylate has a molecular weight of 308.43 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 8903295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).