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

C16H16N2O2S — CID 3157944

IUPAC2-amino-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c(C)s1
InChIInChI=1S/C16H16N2O2S/c1-8-6-10(9(2)21-8)14-11(7-17)16(18)20-13-5-3-4-12(19)15(13)14/h6,14H,3-5,18H2,1-2H3
InChIKeyPEIFXEPJEWWPJC-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.18
Rot. Bonds1

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

2-amino-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 3157944) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-amino-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID3157944
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name2-amino-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c(C)s1
InChIInChI=1S/C16H16N2O2S/c1-8-6-10(9(2)21-8)14-11(7-17)16(18)20-13-5-3-4-12(19)15(13)14/h6,14H,3-5,18H2,1-2H3
InChIKeyPEIFXEPJEWWPJC-UHFFFAOYSA-N
XLogP3.18
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 3157944) is 2-amino-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is Cc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c(C)s1.
What is the InChIKey of 2-amino-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is PEIFXEPJEWWPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-8-6-10(9(2)21-8)14-11(7-17)16(18)20-13-5-3-4-12(19)15(13)14/h6,14H,3-5,18H2,1-2H3.
What are the key properties of 2-amino-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 300.38 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 3157944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).