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

C16H16N2O2S — CID 2839192

IUPAC2-amino-7-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCc1ccsc1C1C(C#N)=C(N)OC2=C1C(=O)CC(C)C2
InChIInChI=1S/C16H16N2O2S/c1-8-5-11(19)14-12(6-8)20-16(18)10(7-17)13(14)15-9(2)3-4-21-15/h3-4,8,13H,5-6,18H2,1-2H3
InChIKeyRWEKGHITSFBQQL-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.12
Rot. Bonds1

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

2-amino-7-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 2839192) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-amino-7-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID2839192
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name2-amino-7-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCc1ccsc1C1C(C#N)=C(N)OC2=C1C(=O)CC(C)C2
InChIInChI=1S/C16H16N2O2S/c1-8-5-11(19)14-12(6-8)20-16(18)10(7-17)13(14)15-9(2)3-4-21-15/h3-4,8,13H,5-6,18H2,1-2H3
InChIKeyRWEKGHITSFBQQL-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-7,7-dimethyl-4-(3-methyl-2-thienyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 3156259
2-Amino-7-methyl-5-oxo-4-thiophen-2-yl-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile
CID 2839009
2-amino-5-oxo-4-(2-thienyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2737878
2-amino-7,7-dimethyl-5-oxo-4-(thiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2737881
2-Amino-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2837582
6-Amino-5-cyano-2-ethyl-4-thiophen-2-yl-4H-pyran-3-carboxylic acid ethyl ester
CID 2838819
ethyl 6-amino-5-cyano-2-propyl-4-(2-thienyl)-4H-pyran-3-carboxylate
CID 2839060
2-amino-4-(5-methyl-2-thienyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2840351
2-amino-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2858090
2-Amino-4-(2,5-dimethyl-thiophen-3-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2949736
2-Amino-4-(2,5-dimethyl-thiophen-3-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 3157944
ethyl 6-amino-5-cyano-2-methyl-4-(5-methylthiophen-2-yl)-4H-pyran-3-carboxylate
CID 2858577

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-7-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 2839192) is 2-amino-7-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-7-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-7-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is Cc1ccsc1C1C(C#N)=C(N)OC2=C1C(=O)CC(C)C2.
What is the InChIKey of 2-amino-7-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is RWEKGHITSFBQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-8-5-11(19)14-12(6-8)20-16(18)10(7-17)13(14)15-9(2)3-4-21-15/h3-4,8,13H,5-6,18H2,1-2H3.
What are the key properties of 2-amino-7-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-7-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 300.38 g/mol, XLogP of 3.12, 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-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 2839192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).