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

C19H22N2O3S — CID 1093294

IUPAC(4R)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCCSc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c(C)o1
InChIInChI=1S/C19H22N2O3S/c1-5-25-15-6-11(10(2)23-15)16-12(9-20)18(21)24-14-8-19(3,4)7-13(22)17(14)16/h6,16H,5,7-8,21H2,1-4H3/t16-/m1/s1
InChIKeyCNZUQQWASIOVJC-MRXNPFEDSA-N
MW358.46 g/mol
LogP4.15
Rot. Bonds3

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

(4R)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 1093294) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is (4R)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID1093294
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name(4R)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCCSc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c(C)o1
InChIInChI=1S/C19H22N2O3S/c1-5-25-15-6-11(10(2)23-15)16-12(9-20)18(21)24-14-8-19(3,4)7-13(22)17(14)16/h6,16H,5,7-8,21H2,1-4H3/t16-/m1/s1
InChIKeyCNZUQQWASIOVJC-MRXNPFEDSA-N
XLogP4.15
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 1093294) is (4R)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is CCSc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c(C)o1.
What is the InChIKey of (4R)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is CNZUQQWASIOVJC-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-5-25-15-6-11(10(2)23-15)16-12(9-20)18(21)24-14-8-19(3,4)7-13(22)17(14)16/h6,16H,5,7-8,21H2,1-4H3/t16-/m1/s1.
What are the key properties of (4R)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
(4R)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 358.46 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 1093294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).