(4R)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carbonitrile

C16H16N2O2S — CID 673959

IUPAC(4R)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1cccs1
InChIInChI=1S/C16H16N2O2S/c1-16(2)6-10(19)14-11(7-16)20-15(18)9(8-17)13(14)12-4-3-5-21-12/h3-5,13H,6-7,18H2,1-2H3/t13-/m0/s1
InChIKeyDWRDVOZZROOHRX-ZDUSSCGKSA-N
MW300.38 g/mol
LogP3.20
Rot. Bonds1

About (4R)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carbonitrile

(4R)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 673959) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is (4R)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID673959
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name(4R)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1cccs1
InChIInChI=1S/C16H16N2O2S/c1-16(2)6-10(19)14-11(7-16)20-15(18)9(8-17)13(14)12-4-3-5-21-12/h3-5,13H,6-7,18H2,1-2H3/t13-/m0/s1
InChIKeyDWRDVOZZROOHRX-ZDUSSCGKSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carbonitrile (CID 673959) is (4R)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1cccs1.
What is the InChIKey of (4R)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is DWRDVOZZROOHRX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-16(2)6-10(19)14-11(7-16)20-15(18)9(8-17)13(14)12-4-3-5-21-12/h3-5,13H,6-7,18H2,1-2H3/t13-/m0/s1.
What are the key properties of (4R)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carbonitrile?
(4R)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 300.38 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 673959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).