(4R)-2-amino-6-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile

C17H14N2O4S — CID 7353381

IUPAC(4R)-2-amino-6-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
SMILESCSc1ccc([C@@H]2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)cc1
InChIInChI=1S/C17H14N2O4S/c1-24-11-4-2-9(3-5-11)14-12(7-18)17(19)23-15-13(21)6-10(8-20)22-16(14)15/h2-6,14,20H,8,19H2,1H3/t14-/m1/s1
InChIKeyHVXSXZNJXTURRO-CQSZACIVSA-N
MW342.38 g/mol
LogP2.07
Rot. Bonds3

About (4R)-2-amino-6-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile

(4R)-2-amino-6-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile (PubChem CID 7353381) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is (4R)-2-amino-6-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-6-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
PubChem CID7353381
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name(4R)-2-amino-6-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
SMILESCSc1ccc([C@@H]2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)cc1
InChIInChI=1S/C17H14N2O4S/c1-24-11-4-2-9(3-5-11)14-12(7-18)17(19)23-15-13(21)6-10(8-20)22-16(14)15/h2-6,14,20H,8,19H2,1H3/t14-/m1/s1
InChIKeyHVXSXZNJXTURRO-CQSZACIVSA-N
XLogP2.07
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R)-2-amino-6-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile with MolForge

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Related Compounds

2-amino-6-(hydroxymethyl)-8-oxo-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 4920327
2-amino-4-(4-bromophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 11838552
(4S)-2-amino-6-(hydroxymethyl)-4-(4-methoxyphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 1478081
(4S)-2-amino-4-(3,4-dimethylphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 98155435
2-amino-4-(2,6-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 42647867
2-amino-4-(3-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 11838541
2-amino-6-(hydroxymethyl)-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 170838445
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(4-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 689673
ethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 792206
propan-2-yl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 11838599
2-amino-7-hydroxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
CID 4678187
(4R)-2-amino-4-(4-methylsulfanylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 92652799

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-6-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile?
The IUPAC name of (4R)-2-amino-6-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile (CID 7353381) is (4R)-2-amino-6-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-6-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-6-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile is CSc1ccc([C@@H]2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)cc1.
What is the InChIKey of (4R)-2-amino-6-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile?
The InChIKey is HVXSXZNJXTURRO-CQSZACIVSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-24-11-4-2-9(3-5-11)14-12(7-18)17(19)23-15-13(21)6-10(8-20)22-16(14)15/h2-6,14,20H,8,19H2,1H3/t14-/m1/s1.
What are the key properties of (4R)-2-amino-6-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile?
(4R)-2-amino-6-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile has a molecular weight of 342.38 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-6-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile is sourced from PubChem (CID 7353381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).