3-amino-4-ethylsulfonyl-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]thiophene-2-carbonitrile

C11H13N5O3S2 — CID 106412985

IUPAC3-amino-4-ethylsulfonyl-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]thiophene-2-carbonitrile
SMILESCCS(=O)(=O)c1c(NCCc2ncno2)sc(C#N)c1N
InChIInChI=1S/C11H13N5O3S2/c1-2-21(17,18)10-9(13)7(5-12)20-11(10)14-4-3-8-15-6-16-19-8/h6,14H,2-4,13H2,1H3
InChIKeyGSZGFSFYTVBXJY-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.03
Rot. Bonds6

About 3-amino-4-ethylsulfonyl-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]thiophene-2-carbonitrile

3-amino-4-ethylsulfonyl-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]thiophene-2-carbonitrile (PubChem CID 106412985) has the molecular formula C11H13N5O3S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 3-amino-4-ethylsulfonyl-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-4-ethylsulfonyl-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]thiophene-2-carbonitrile
PubChem CID106412985
Molecular FormulaC11H13N5O3S2
Molecular Weight327.39 g/mol
Exact Mass327.05
IUPAC Name3-amino-4-ethylsulfonyl-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]thiophene-2-carbonitrile
SMILESCCS(=O)(=O)c1c(NCCc2ncno2)sc(C#N)c1N
InChIInChI=1S/C11H13N5O3S2/c1-2-21(17,18)10-9(13)7(5-12)20-11(10)14-4-3-8-15-6-16-19-8/h6,14H,2-4,13H2,1H3
InChIKeyGSZGFSFYTVBXJY-UHFFFAOYSA-N
XLogP1.03
TPSA134.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-ethylsulfonyl-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]thiophene-2-carbonitrile?
The IUPAC name of 3-amino-4-ethylsulfonyl-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]thiophene-2-carbonitrile (CID 106412985) is 3-amino-4-ethylsulfonyl-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]thiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-4-ethylsulfonyl-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]thiophene-2-carbonitrile?
The canonical SMILES for 3-amino-4-ethylsulfonyl-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]thiophene-2-carbonitrile is CCS(=O)(=O)c1c(NCCc2ncno2)sc(C#N)c1N.
What is the InChIKey of 3-amino-4-ethylsulfonyl-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]thiophene-2-carbonitrile?
The InChIKey is GSZGFSFYTVBXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3S2/c1-2-21(17,18)10-9(13)7(5-12)20-11(10)14-4-3-8-15-6-16-19-8/h6,14H,2-4,13H2,1H3.
What are the key properties of 3-amino-4-ethylsulfonyl-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]thiophene-2-carbonitrile?
3-amino-4-ethylsulfonyl-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]thiophene-2-carbonitrile has a molecular weight of 327.39 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-ethylsulfonyl-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]thiophene-2-carbonitrile is sourced from PubChem (CID 106412985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).