ethyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate

C13H17N3O3S — CID 103421819

IUPACethyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N2CCCOCC2)c(C#N)c1N
InChIInChI=1S/C13H17N3O3S/c1-2-19-13(17)11-10(15)9(8-14)12(20-11)16-4-3-6-18-7-5-16/h2-7,15H2,1H3
InChIKeyOKCNMDRNIVCEJV-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.61
Rot. Bonds3

About ethyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate

ethyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate (PubChem CID 103421819) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is ethyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
PubChem CID103421819
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Nameethyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N2CCCOCC2)c(C#N)c1N
InChIInChI=1S/C13H17N3O3S/c1-2-19-13(17)11-10(15)9(8-14)12(20-11)16-4-3-6-18-7-5-16/h2-7,15H2,1H3
InChIKeyOKCNMDRNIVCEJV-UHFFFAOYSA-N
XLogP1.61
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421749
ethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate
CID 14579843
3-amino-4-cyano-N-methyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide
CID 103421780
ethyl 3-amino-4-methylsulfanyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421776
4-amino-5-(cyclopropanecarbonyl)-2-(1,4-oxazepan-4-yl)thiophene-3-carbonitrile
CID 103421751
ethyl 5-acetyl-4-amino-2-(1,4-oxazepan-4-yl)thiophene-3-carboxylate
CID 103421769
ethyl 3-amino-4-cyano-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]thiophene-2-carboxylate
CID 103507667
ethyl 3-amino-4-cyano-5-(3,3-dimethylpyrrolidin-1-yl)thiophene-2-carboxylate
CID 103505607
3-amino-N-ethyl-4-methoxy-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide
CID 103421810
methyl 4-amino-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxylate
CID 103421841
methyl 3-amino-4-cyano-5-(4-ethylpiperidin-1-yl)thiophene-2-carboxylate
CID 103417965
methyl 3-amino-4-cyano-5-(1,4-diazepan-1-yl)thiophene-2-carboxylate
CID 103524882

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate (CID 103421819) is ethyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate is CCOC(=O)c1sc(N2CCCOCC2)c(C#N)c1N.
What is the InChIKey of ethyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate?
The InChIKey is OKCNMDRNIVCEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-2-19-13(17)11-10(15)9(8-14)12(20-11)16-4-3-6-18-7-5-16/h2-7,15H2,1H3.
What are the key properties of ethyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate?
ethyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate has a molecular weight of 295.36 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate is sourced from PubChem (CID 103421819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).