ethyl 5-amino-4-cyano-3-[(cyclooctylamino)methyl]thiophene-2-carboxylate

C17H25N3O2S — CID 9265156

IUPACethyl 5-amino-4-cyano-3-[(cyclooctylamino)methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CNC1CCCCCCC1
InChIInChI=1S/C17H25N3O2S/c1-2-22-17(21)15-14(13(10-18)16(19)23-15)11-20-12-8-6-4-3-5-7-9-12/h12,20H,2-9,11,19H2,1H3
InChIKeyYYNMZTGPXSXOCD-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.58
Rot. Bonds5

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

ethyl 5-amino-4-cyano-3-[(cyclooctylamino)methyl]thiophene-2-carboxylate (PubChem CID 9265156) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[(cyclooctylamino)methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[(cyclooctylamino)methyl]thiophene-2-carboxylate
PubChem CID9265156
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Nameethyl 5-amino-4-cyano-3-[(cyclooctylamino)methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CNC1CCCCCCC1
InChIInChI=1S/C17H25N3O2S/c1-2-22-17(21)15-14(13(10-18)16(19)23-15)11-20-12-8-6-4-3-5-7-9-12/h12,20H,2-9,11,19H2,1H3
InChIKeyYYNMZTGPXSXOCD-UHFFFAOYSA-N
XLogP3.58
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-amino-3-(azocan-1-ium-1-ylmethyl)-4-cyanothiophene-2-carboxylate
CID 8583550
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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-[[(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 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-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylate
CID 8899129
ethyl 5-amino-4-cyano-3-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]thiophene-2-carboxylate
CID 8992415
(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
ethyl 5-amino-4-cyano-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]thiophene-2-carboxylate
CID 9446171
ethyl 5-amino-4-cyano-3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]thiophene-2-carboxylate
CID 9375786

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[(cyclooctylamino)methyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[(cyclooctylamino)methyl]thiophene-2-carboxylate (CID 9265156) is ethyl 5-amino-4-cyano-3-[(cyclooctylamino)methyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[(cyclooctylamino)methyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[(cyclooctylamino)methyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1CNC1CCCCCCC1.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[(cyclooctylamino)methyl]thiophene-2-carboxylate?
The InChIKey is YYNMZTGPXSXOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-2-22-17(21)15-14(13(10-18)16(19)23-15)11-20-12-8-6-4-3-5-7-9-12/h12,20H,2-9,11,19H2,1H3.
What are the key properties of ethyl 5-amino-4-cyano-3-[(cyclooctylamino)methyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[(cyclooctylamino)methyl]thiophene-2-carboxylate has a molecular weight of 335.47 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-[(cyclooctylamino)methyl]thiophene-2-carboxylate is sourced from PubChem (CID 9265156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).