2-amino-8-oxo-4-thiophen-2-yl-4,5,6,7-tetrahydrochromene-3-carbonitrile

C14H12N2O2S — CID 101499651

IUPAC2-amino-8-oxo-4-thiophen-2-yl-4,5,6,7-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(CCCC2=O)C1c1cccs1
InChIInChI=1S/C14H12N2O2S/c15-7-9-12(11-5-2-6-19-11)8-3-1-4-10(17)13(8)18-14(9)16/h2,5-6,12H,1,3-4,16H2
InChIKeyQHZOQTQXPQCYPI-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.56
Rot. Bonds1

About 2-amino-8-oxo-4-thiophen-2-yl-4,5,6,7-tetrahydrochromene-3-carbonitrile

2-amino-8-oxo-4-thiophen-2-yl-4,5,6,7-tetrahydrochromene-3-carbonitrile (PubChem CID 101499651) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-amino-8-oxo-4-thiophen-2-yl-4,5,6,7-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-8-oxo-4-thiophen-2-yl-4,5,6,7-tetrahydrochromene-3-carbonitrile
PubChem CID101499651
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name2-amino-8-oxo-4-thiophen-2-yl-4,5,6,7-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(CCCC2=O)C1c1cccs1
InChIInChI=1S/C14H12N2O2S/c15-7-9-12(11-5-2-6-19-11)8-3-1-4-10(17)13(8)18-14(9)16/h2,5-6,12H,1,3-4,16H2
InChIKeyQHZOQTQXPQCYPI-UHFFFAOYSA-N
XLogP2.56
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-oxo-4-thiophen-2-yl-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-8-oxo-4-thiophen-2-yl-4,5,6,7-tetrahydrochromene-3-carbonitrile (CID 101499651) is 2-amino-8-oxo-4-thiophen-2-yl-4,5,6,7-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-8-oxo-4-thiophen-2-yl-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-8-oxo-4-thiophen-2-yl-4,5,6,7-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(CCCC2=O)C1c1cccs1.
What is the InChIKey of 2-amino-8-oxo-4-thiophen-2-yl-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The InChIKey is QHZOQTQXPQCYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c15-7-9-12(11-5-2-6-19-11)8-3-1-4-10(17)13(8)18-14(9)16/h2,5-6,12H,1,3-4,16H2.
What are the key properties of 2-amino-8-oxo-4-thiophen-2-yl-4,5,6,7-tetrahydrochromene-3-carbonitrile?
2-amino-8-oxo-4-thiophen-2-yl-4,5,6,7-tetrahydrochromene-3-carbonitrile has a molecular weight of 272.33 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-oxo-4-thiophen-2-yl-4,5,6,7-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 101499651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).