ethyl 6-amino-5-cyano-4-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-phenyl-4H-pyran-3-carboxylate

C28H24N2O6S — CID 139237705

IUPACethyl 6-amino-5-cyano-4-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-phenyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H24N2O6S/c1-3-34-28(31)25-24(22(17-29)27(30)35-26(25)19-9-5-4-6-10-19)21-11-7-8-12-23(21)36-37(32,33)20-15-13-18(2)14-16-20/h4-16,24H,3,30H2,1-2H3
InChIKeyFNMWMHLSOXCPLL-UHFFFAOYSA-N
MW516.58 g/mol
LogP4.54
Rot. Bonds7

About ethyl 6-amino-5-cyano-4-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-phenyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-phenyl-4H-pyran-3-carboxylate (PubChem CID 139237705) has the molecular formula C28H24N2O6S and a molecular weight of 516.58 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-phenyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-phenyl-4H-pyran-3-carboxylate
PubChem CID139237705
Molecular FormulaC28H24N2O6S
Molecular Weight516.58 g/mol
Exact Mass516.14
IUPAC Nameethyl 6-amino-5-cyano-4-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-phenyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H24N2O6S/c1-3-34-28(31)25-24(22(17-29)27(30)35-26(25)19-9-5-4-6-10-19)21-11-7-8-12-23(21)36-37(32,33)20-15-13-18(2)14-16-20/h4-16,24H,3,30H2,1-2H3
InChIKeyFNMWMHLSOXCPLL-UHFFFAOYSA-N
XLogP4.54
TPSA128.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl 6-amino-5-cyano-4-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-phenyl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)phenyl] 4-methylbenzenesulfonate
CID 139237704
ethyl (4S)-6-amino-5-cyano-2,4-bis(4-methylphenyl)-4H-pyran-3-carboxylate
CID 139079838
ethyl 6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2-(4-methoxyphenyl)-4H-pyran-3-carboxylate
CID 4738230
ethyl 6-amino-5-cyano-4-(2-ethoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391701
ethyl (4R)-6-amino-4-(5-bromo-2-fluorophenyl)-5-cyano-2-phenyl-4H-pyran-3-carboxylate
CID 27543583
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl 6-amino-5-cyano-4-[2-(dimethylcarbamoyloxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391948
ethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 3160932
ethyl (4S)-6-amino-5-cyano-4-(2-fluoro-5-methoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 1003194
ethyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-phenyl-4H-pyran-3-carboxylate
CID 1035614
ethyl 6-amino-5-cyano-4-[2-(cyclopropylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390658
ethyl (4R)-6-amino-5-cyano-4-(2-methoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 698823

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-phenyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-phenyl-4H-pyran-3-carboxylate (CID 139237705) is ethyl 6-amino-5-cyano-4-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-phenyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-phenyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-phenyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-phenyl-4H-pyran-3-carboxylate?
The InChIKey is FNMWMHLSOXCPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O6S/c1-3-34-28(31)25-24(22(17-29)27(30)35-26(25)19-9-5-4-6-10-19)21-11-7-8-12-23(21)36-37(32,33)20-15-13-18(2)14-16-20/h4-16,24H,3,30H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-phenyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-phenyl-4H-pyran-3-carboxylate has a molecular weight of 516.58 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-phenyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 139237705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).