ethyl (4S)-6-amino-5-cyano-4-(3,5-dibromo-2-methoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate

C22H18Br2N2O4 — CID 1017415

IUPACethyl (4S)-6-amino-5-cyano-4-(3,5-dibromo-2-methoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)[C@@H]1c1cc(Br)cc(Br)c1OC
InChIInChI=1S/C22H18Br2N2O4/c1-3-29-22(27)18-17(14-9-13(23)10-16(24)20(14)28-2)15(11-25)21(26)30-19(18)12-7-5-4-6-8-12/h4-10,17H,3,26H2,1-2H3/t17-/m0/s1
InChIKeyCFFWXMDROWVUEZ-KRWDZBQOSA-N
MW534.20 g/mol
LogP5.00
Rot. Bonds5

About ethyl (4S)-6-amino-5-cyano-4-(3,5-dibromo-2-methoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate

ethyl (4S)-6-amino-5-cyano-4-(3,5-dibromo-2-methoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate (PubChem CID 1017415) has the molecular formula C22H18Br2N2O4 and a molecular weight of 534.20 g/mol. Its IUPAC name is ethyl (4S)-6-amino-5-cyano-4-(3,5-dibromo-2-methoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-amino-5-cyano-4-(3,5-dibromo-2-methoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
PubChem CID1017415
Molecular FormulaC22H18Br2N2O4
Molecular Weight534.20 g/mol
Exact Mass531.96
IUPAC Nameethyl (4S)-6-amino-5-cyano-4-(3,5-dibromo-2-methoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)[C@@H]1c1cc(Br)cc(Br)c1OC
InChIInChI=1S/C22H18Br2N2O4/c1-3-29-22(27)18-17(14-9-13(23)10-16(24)20(14)28-2)15(11-25)21(26)30-19(18)12-7-5-4-6-8-12/h4-10,17H,3,26H2,1-2H3/t17-/m0/s1
InChIKeyCFFWXMDROWVUEZ-KRWDZBQOSA-N
XLogP5.00
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.20
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (4S)-6-amino-5-cyano-4-(3,5-dibromo-2-methoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate with MolForge

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Related Compounds

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-4-(3,5-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 1239535
ethyl (4S)-6-amino-5-cyano-4-(2-fluoro-5-methoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 1003194
ethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 3160932
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-(2,3-dimethoxyphenyl)-2-(4-methoxyphenyl)-4H-pyran-3-carboxylate
CID 4738230
ethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 3121290
ethyl 6-amino-4-(2-bromo-5-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390349
ethyl (4R)-6-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1096082
ethyl 6-amino-4-(5-bromo-2-methoxyphenyl)-5-cyano-2-(methoxymethyl)-4H-pyran-3-carboxylate
CID 56693859
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl (4S)-6-amino-5-cyano-2,4-bis(4-methylphenyl)-4H-pyran-3-carboxylate
CID 139079838

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-amino-5-cyano-4-(3,5-dibromo-2-methoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4S)-6-amino-5-cyano-4-(3,5-dibromo-2-methoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate (CID 1017415) is ethyl (4S)-6-amino-5-cyano-4-(3,5-dibromo-2-methoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4S)-6-amino-5-cyano-4-(3,5-dibromo-2-methoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4S)-6-amino-5-cyano-4-(3,5-dibromo-2-methoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)[C@@H]1c1cc(Br)cc(Br)c1OC.
What is the InChIKey of ethyl (4S)-6-amino-5-cyano-4-(3,5-dibromo-2-methoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate?
The InChIKey is CFFWXMDROWVUEZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H18Br2N2O4/c1-3-29-22(27)18-17(14-9-13(23)10-16(24)20(14)28-2)15(11-25)21(26)30-19(18)12-7-5-4-6-8-12/h4-10,17H,3,26H2,1-2H3/t17-/m0/s1.
What are the key properties of ethyl (4S)-6-amino-5-cyano-4-(3,5-dibromo-2-methoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate?
ethyl (4S)-6-amino-5-cyano-4-(3,5-dibromo-2-methoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate has a molecular weight of 534.20 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-amino-5-cyano-4-(3,5-dibromo-2-methoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 1017415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).