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

C14H19N3O3S — CID 31480940

IUPACethyl 5-amino-4-cyano-3-[(4-hydroxypiperidin-1-yl)methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CN1CCC(O)CC1
InChIInChI=1S/C14H19N3O3S/c1-2-20-14(19)12-11(10(7-15)13(16)21-12)8-17-5-3-9(18)4-6-17/h9,18H,2-6,8,16H2,1H3
InChIKeyBAKCGHQJSVSGPX-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.34
Rot. Bonds4

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

ethyl 5-amino-4-cyano-3-[(4-hydroxypiperidin-1-yl)methyl]thiophene-2-carboxylate (PubChem CID 31480940) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[(4-hydroxypiperidin-1-yl)methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[(4-hydroxypiperidin-1-yl)methyl]thiophene-2-carboxylate
PubChem CID31480940
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Nameethyl 5-amino-4-cyano-3-[(4-hydroxypiperidin-1-yl)methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CN1CCC(O)CC1
InChIInChI=1S/C14H19N3O3S/c1-2-20-14(19)12-11(10(7-15)13(16)21-12)8-17-5-3-9(18)4-6-17/h9,18H,2-6,8,16H2,1H3
InChIKeyBAKCGHQJSVSGPX-UHFFFAOYSA-N
XLogP1.34
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-amino-4-cyano-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylate
CID 8899129
ethyl 5-amino-3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyanothiophene-2-carboxylate
CID 46444268
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-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]thiophene-2-carboxylate
CID 9446171
ethyl 5-amino-3-(azocan-1-ium-1-ylmethyl)-4-cyanothiophene-2-carboxylate
CID 8583550
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-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]thiophene-2-carboxylate
CID 8903295
ethyl 5-amino-4-cyano-3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate
CID 8855383
ethyl 5-amino-4-cyano-3-[[(1R)-cyclohex-3-ene-1-carbonyl]oxymethyl]thiophene-2-carboxylate
CID 40602624
ethyl 5-amino-4-cyano-3-[(3,5-difluorobenzoyl)oxymethyl]thiophene-2-carboxylate
CID 2570653
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-cyclopropyl-[(4-methoxyphenyl)methyl]azanium
CID 8770528

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[(4-hydroxypiperidin-1-yl)methyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[(4-hydroxypiperidin-1-yl)methyl]thiophene-2-carboxylate (CID 31480940) is ethyl 5-amino-4-cyano-3-[(4-hydroxypiperidin-1-yl)methyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[(4-hydroxypiperidin-1-yl)methyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[(4-hydroxypiperidin-1-yl)methyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1CN1CCC(O)CC1.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[(4-hydroxypiperidin-1-yl)methyl]thiophene-2-carboxylate?
The InChIKey is BAKCGHQJSVSGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-2-20-14(19)12-11(10(7-15)13(16)21-12)8-17-5-3-9(18)4-6-17/h9,18H,2-6,8,16H2,1H3.
What are the key properties of ethyl 5-amino-4-cyano-3-[(4-hydroxypiperidin-1-yl)methyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[(4-hydroxypiperidin-1-yl)methyl]thiophene-2-carboxylate has a molecular weight of 309.39 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-[(4-hydroxypiperidin-1-yl)methyl]thiophene-2-carboxylate is sourced from PubChem (CID 31480940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).