ethyl 5-amino-4-cyano-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylate

C15H21N3O3S — CID 8899129

IUPACethyl 5-amino-4-cyano-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CN1C[C@H](C)O[C@@H](C)C1
InChIInChI=1S/C15H21N3O3S/c1-4-20-15(19)13-12(11(5-16)14(17)22-13)8-18-6-9(2)21-10(3)7-18/h9-10H,4,6-8,17H2,1-3H3/t9-,10-/m0/s1
InChIKeyUXVVIVQURMZPIA-UWVGGRQHSA-N
MW323.42 g/mol
LogP1.99
Rot. Bonds4

About ethyl 5-amino-4-cyano-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylate (PubChem CID 8899129) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylate
PubChem CID8899129
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Nameethyl 5-amino-4-cyano-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CN1C[C@H](C)O[C@@H](C)C1
InChIInChI=1S/C15H21N3O3S/c1-4-20-15(19)13-12(11(5-16)14(17)22-13)8-18-6-9(2)21-10(3)7-18/h9-10H,4,6-8,17H2,1-3H3/t9-,10-/m0/s1
InChIKeyUXVVIVQURMZPIA-UWVGGRQHSA-N
XLogP1.99
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylate (CID 8899129) is ethyl 5-amino-4-cyano-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1CN1C[C@H](C)O[C@@H](C)C1.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylate?
The InChIKey is UXVVIVQURMZPIA-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-4-20-15(19)13-12(11(5-16)14(17)22-13)8-18-6-9(2)21-10(3)7-18/h9-10H,4,6-8,17H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of ethyl 5-amino-4-cyano-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylate has a molecular weight of 323.42 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 8899129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).