3-(5-aminothiophen-2-yl)-3-oxopropanenitrile

C7H6N2OS — CID 23063980

IUPAC3-(5-aminothiophen-2-yl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1ccc(N)s1
InChIInChI=1S/C7H6N2OS/c8-4-3-5(10)6-1-2-7(9)11-6/h1-2H,3,9H2
InChIKeyAHYBMLZEXVUEEF-UHFFFAOYSA-N
MW166.20 g/mol
LogP1.43
Rot. Bonds2

About 3-(5-aminothiophen-2-yl)-3-oxopropanenitrile

3-(5-aminothiophen-2-yl)-3-oxopropanenitrile (PubChem CID 23063980) has the molecular formula C7H6N2OS and a molecular weight of 166.20 g/mol. Its IUPAC name is 3-(5-aminothiophen-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(5-aminothiophen-2-yl)-3-oxopropanenitrile
PubChem CID23063980
Molecular FormulaC7H6N2OS
Molecular Weight166.20 g/mol
Exact Mass166.02
IUPAC Name3-(5-aminothiophen-2-yl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1ccc(N)s1
InChIInChI=1S/C7H6N2OS/c8-4-3-5(10)6-1-2-7(9)11-6/h1-2H,3,9H2
InChIKeyAHYBMLZEXVUEEF-UHFFFAOYSA-N
XLogP1.43
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-aminothiophen-2-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(5-aminothiophen-2-yl)-3-oxopropanenitrile (CID 23063980) is 3-(5-aminothiophen-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(5-aminothiophen-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(5-aminothiophen-2-yl)-3-oxopropanenitrile is N#CCC(=O)c1ccc(N)s1.
What is the InChIKey of 3-(5-aminothiophen-2-yl)-3-oxopropanenitrile?
The InChIKey is AHYBMLZEXVUEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2OS/c8-4-3-5(10)6-1-2-7(9)11-6/h1-2H,3,9H2.
What are the key properties of 3-(5-aminothiophen-2-yl)-3-oxopropanenitrile?
3-(5-aminothiophen-2-yl)-3-oxopropanenitrile has a molecular weight of 166.20 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-aminothiophen-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 23063980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).