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

C17H18N2O3S — CID 976370

IUPAC(4R)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCCSc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)c(C)o1
InChIInChI=1S/C17H18N2O3S/c1-3-23-14-7-10(9(2)21-14)15-11(8-18)17(19)22-13-6-4-5-12(20)16(13)15/h7,15H,3-6,19H2,1-2H3/t15-/m1/s1
InChIKeyOUBXRIAGHJQRGO-OAHLLOKOSA-N
MW330.41 g/mol
LogP3.51
Rot. Bonds3

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

(4R)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 976370) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is (4R)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID976370
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name(4R)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCCSc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)c(C)o1
InChIInChI=1S/C17H18N2O3S/c1-3-23-14-7-10(9(2)21-14)15-11(8-18)17(19)22-13-6-4-5-12(20)16(13)15/h7,15H,3-6,19H2,1-2H3/t15-/m1/s1
InChIKeyOUBXRIAGHJQRGO-OAHLLOKOSA-N
XLogP3.51
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.51
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)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 976370) is (4R)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is CCSc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)c(C)o1.
What is the InChIKey of (4R)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is OUBXRIAGHJQRGO-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-3-23-14-7-10(9(2)21-14)15-11(8-18)17(19)22-13-6-4-5-12(20)16(13)15/h7,15H,3-6,19H2,1-2H3/t15-/m1/s1.
What are the key properties of (4R)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4R)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 330.41 g/mol, XLogP of 3.51, 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)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 976370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).