3-(furan-2-ylmethylamino)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile

C16H16N2O2S — CID 2820775

IUPAC3-(furan-2-ylmethylamino)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
SMILESCC1(C)CC(=O)c2c(NCc3ccco3)sc(C#N)c2C1
InChIInChI=1S/C16H16N2O2S/c1-16(2)6-11-13(8-17)21-15(14(11)12(19)7-16)18-9-10-4-3-5-20-10/h3-5,18H,6-7,9H2,1-2H3
InChIKeyOELFRKXRVLKMSJ-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.98
Rot. Bonds3

About 3-(furan-2-ylmethylamino)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile

3-(furan-2-ylmethylamino)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile (PubChem CID 2820775) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-(furan-2-ylmethylamino)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile.

Molecular Properties

Compound Name3-(furan-2-ylmethylamino)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
PubChem CID2820775
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name3-(furan-2-ylmethylamino)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
SMILESCC1(C)CC(=O)c2c(NCc3ccco3)sc(C#N)c2C1
InChIInChI=1S/C16H16N2O2S/c1-16(2)6-11-13(8-17)21-15(14(11)12(19)7-16)18-9-10-4-3-5-20-10/h3-5,18H,6-7,9H2,1-2H3
InChIKeyOELFRKXRVLKMSJ-UHFFFAOYSA-N
XLogP3.98
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylamino)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The IUPAC name of 3-(furan-2-ylmethylamino)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile (CID 2820775) is 3-(furan-2-ylmethylamino)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile.
What is the SMILES notation for 3-(furan-2-ylmethylamino)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The canonical SMILES for 3-(furan-2-ylmethylamino)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile is CC1(C)CC(=O)c2c(NCc3ccco3)sc(C#N)c2C1.
What is the InChIKey of 3-(furan-2-ylmethylamino)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The InChIKey is OELFRKXRVLKMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-16(2)6-11-13(8-17)21-15(14(11)12(19)7-16)18-9-10-4-3-5-20-10/h3-5,18H,6-7,9H2,1-2H3.
What are the key properties of 3-(furan-2-ylmethylamino)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
3-(furan-2-ylmethylamino)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile has a molecular weight of 300.38 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethylamino)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile is sourced from PubChem (CID 2820775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).