2-amino-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C16H16N2O2S — CID 2857976

IUPAC2-amino-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCCc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)s1
InChIInChI=1S/C16H16N2O2S/c1-2-9-6-7-13(21-9)14-10(8-17)16(18)20-12-5-3-4-11(19)15(12)14/h6-7,14H,2-5,18H2,1H3
InChIKeyCLKCZZKCUGUGMO-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.13
Rot. Bonds2

About 2-amino-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

2-amino-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 2857976) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-amino-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID2857976
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name2-amino-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCCc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)s1
InChIInChI=1S/C16H16N2O2S/c1-2-9-6-7-13(21-9)14-10(8-17)16(18)20-12-5-3-4-11(19)15(12)14/h6-7,14H,2-5,18H2,1H3
InChIKeyCLKCZZKCUGUGMO-UHFFFAOYSA-N
XLogP3.13
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 2857976) is 2-amino-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is CCc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)s1.
What is the InChIKey of 2-amino-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is CLKCZZKCUGUGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-2-9-6-7-13(21-9)14-10(8-17)16(18)20-12-5-3-4-11(19)15(12)14/h6-7,14H,2-5,18H2,1H3.
What are the key properties of 2-amino-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 300.38 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 2857976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).