ethyl 5-amino-3-(azocan-1-ium-1-ylmethyl)-4-cyanothiophene-2-carboxylate

C16H24N3O2S+ — CID 8583550

IUPACethyl 5-amino-3-(azocan-1-ium-1-ylmethyl)-4-cyanothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1C[NH+]1CCCCCCC1
InChIInChI=1S/C16H23N3O2S/c1-2-21-16(20)14-13(12(10-17)15(18)22-14)11-19-8-6-4-3-5-7-9-19/h2-9,11,18H2,1H3/p+1
InChIKeyVQLJOQNYHCGKSK-UHFFFAOYSA-O
MW322.45 g/mol
LogP1.73
Rot. Bonds4

About ethyl 5-amino-3-(azocan-1-ium-1-ylmethyl)-4-cyanothiophene-2-carboxylate

ethyl 5-amino-3-(azocan-1-ium-1-ylmethyl)-4-cyanothiophene-2-carboxylate (PubChem CID 8583550) has the molecular formula C16H24N3O2S+ and a molecular weight of 322.45 g/mol. Its IUPAC name is ethyl 5-amino-3-(azocan-1-ium-1-ylmethyl)-4-cyanothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-(azocan-1-ium-1-ylmethyl)-4-cyanothiophene-2-carboxylate
PubChem CID8583550
Molecular FormulaC16H24N3O2S+
Molecular Weight322.45 g/mol
Exact Mass322.16
IUPAC Nameethyl 5-amino-3-(azocan-1-ium-1-ylmethyl)-4-cyanothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1C[NH+]1CCCCCCC1
InChIInChI=1S/C16H23N3O2S/c1-2-21-16(20)14-13(12(10-17)15(18)22-14)11-19-8-6-4-3-5-7-9-19/h2-9,11,18H2,1H3/p+1
InChIKeyVQLJOQNYHCGKSK-UHFFFAOYSA-O
XLogP1.73
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 8895766
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CID 31480940
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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-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 7853030
ethyl 5-amino-4-cyano-3-[(3,5-difluorobenzoyl)oxymethyl]thiophene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-(azocan-1-ium-1-ylmethyl)-4-cyanothiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-3-(azocan-1-ium-1-ylmethyl)-4-cyanothiophene-2-carboxylate (CID 8583550) is ethyl 5-amino-3-(azocan-1-ium-1-ylmethyl)-4-cyanothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-(azocan-1-ium-1-ylmethyl)-4-cyanothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-3-(azocan-1-ium-1-ylmethyl)-4-cyanothiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1C[NH+]1CCCCCCC1.
What is the InChIKey of ethyl 5-amino-3-(azocan-1-ium-1-ylmethyl)-4-cyanothiophene-2-carboxylate?
The InChIKey is VQLJOQNYHCGKSK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23N3O2S/c1-2-21-16(20)14-13(12(10-17)15(18)22-14)11-19-8-6-4-3-5-7-9-19/h2-9,11,18H2,1H3/p+1.
What are the key properties of ethyl 5-amino-3-(azocan-1-ium-1-ylmethyl)-4-cyanothiophene-2-carboxylate?
ethyl 5-amino-3-(azocan-1-ium-1-ylmethyl)-4-cyanothiophene-2-carboxylate has a molecular weight of 322.45 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-(azocan-1-ium-1-ylmethyl)-4-cyanothiophene-2-carboxylate is sourced from PubChem (CID 8583550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).