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

C15H14N2O2S — CID 2839163

IUPAC2-amino-7-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCC1CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cccs1
InChIInChI=1S/C15H14N2O2S/c1-8-5-10(18)14-11(6-8)19-15(17)9(7-16)13(14)12-3-2-4-20-12/h2-4,8,13H,5-6,17H2,1H3
InChIKeyMXQTZVCPHTVGKL-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.81
Rot. Bonds1

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

2-amino-7-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 2839163) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-amino-7-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID2839163
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name2-amino-7-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCC1CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cccs1
InChIInChI=1S/C15H14N2O2S/c1-8-5-10(18)14-11(6-8)19-15(17)9(7-16)13(14)12-3-2-4-20-12/h2-4,8,13H,5-6,17H2,1H3
InChIKeyMXQTZVCPHTVGKL-UHFFFAOYSA-N
XLogP2.81
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-7-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 2839163) is 2-amino-7-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-7-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-7-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile is CC1CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cccs1.
What is the InChIKey of 2-amino-7-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is MXQTZVCPHTVGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-8-5-10(18)14-11(6-8)19-15(17)9(7-16)13(14)12-3-2-4-20-12/h2-4,8,13H,5-6,17H2,1H3.
What are the key properties of 2-amino-7-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-7-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 286.36 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 2839163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).