3-amino-4-methoxy-5-(1,4-oxazepan-4-yl)thiophene-2-carbonitrile

C11H15N3O2S — CID 103421786

IUPAC3-amino-4-methoxy-5-(1,4-oxazepan-4-yl)thiophene-2-carbonitrile
SMILESCOc1c(N2CCCOCC2)sc(C#N)c1N
InChIInChI=1S/C11H15N3O2S/c1-15-10-9(13)8(7-12)17-11(10)14-3-2-5-16-6-4-14/h2-6,13H2,1H3
InChIKeyJVOAVXWDXCUVJL-UHFFFAOYSA-N
MW253.33 g/mol
LogP1.44
Rot. Bonds2

About 3-amino-4-methoxy-5-(1,4-oxazepan-4-yl)thiophene-2-carbonitrile

3-amino-4-methoxy-5-(1,4-oxazepan-4-yl)thiophene-2-carbonitrile (PubChem CID 103421786) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 3-amino-4-methoxy-5-(1,4-oxazepan-4-yl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-4-methoxy-5-(1,4-oxazepan-4-yl)thiophene-2-carbonitrile
PubChem CID103421786
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name3-amino-4-methoxy-5-(1,4-oxazepan-4-yl)thiophene-2-carbonitrile
SMILESCOc1c(N2CCCOCC2)sc(C#N)c1N
InChIInChI=1S/C11H15N3O2S/c1-15-10-9(13)8(7-12)17-11(10)14-3-2-5-16-6-4-14/h2-6,13H2,1H3
InChIKeyJVOAVXWDXCUVJL-UHFFFAOYSA-N
XLogP1.44
TPSA71.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methoxy-5-(1,4-oxazepan-4-yl)thiophene-2-carbonitrile?
The IUPAC name of 3-amino-4-methoxy-5-(1,4-oxazepan-4-yl)thiophene-2-carbonitrile (CID 103421786) is 3-amino-4-methoxy-5-(1,4-oxazepan-4-yl)thiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-4-methoxy-5-(1,4-oxazepan-4-yl)thiophene-2-carbonitrile?
The canonical SMILES for 3-amino-4-methoxy-5-(1,4-oxazepan-4-yl)thiophene-2-carbonitrile is COc1c(N2CCCOCC2)sc(C#N)c1N.
What is the InChIKey of 3-amino-4-methoxy-5-(1,4-oxazepan-4-yl)thiophene-2-carbonitrile?
The InChIKey is JVOAVXWDXCUVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-15-10-9(13)8(7-12)17-11(10)14-3-2-5-16-6-4-14/h2-6,13H2,1H3.
What are the key properties of 3-amino-4-methoxy-5-(1,4-oxazepan-4-yl)thiophene-2-carbonitrile?
3-amino-4-methoxy-5-(1,4-oxazepan-4-yl)thiophene-2-carbonitrile has a molecular weight of 253.33 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methoxy-5-(1,4-oxazepan-4-yl)thiophene-2-carbonitrile is sourced from PubChem (CID 103421786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).