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

C21H16Cl2N2O3 — CID 998125

IUPACethyl (4S)-6-amino-5-cyano-2-(2,4-dichlorophenyl)-4-phenyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(Cl)cc2Cl)OC(N)=C(C#N)[C@@H]1c1ccccc1
InChIInChI=1S/C21H16Cl2N2O3/c1-2-27-21(26)18-17(12-6-4-3-5-7-12)15(11-24)20(25)28-19(18)14-9-8-13(22)10-16(14)23/h3-10,17H,2,25H2,1H3/t17-/m0/s1
InChIKeyLXWZOWKWBFDNNJ-KRWDZBQOSA-N
MW415.28 g/mol
LogP4.78
Rot. Bonds4

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

ethyl (4S)-6-amino-5-cyano-2-(2,4-dichlorophenyl)-4-phenyl-4H-pyran-3-carboxylate (PubChem CID 998125) has the molecular formula C21H16Cl2N2O3 and a molecular weight of 415.28 g/mol. Its IUPAC name is ethyl (4S)-6-amino-5-cyano-2-(2,4-dichlorophenyl)-4-phenyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-amino-5-cyano-2-(2,4-dichlorophenyl)-4-phenyl-4H-pyran-3-carboxylate
PubChem CID998125
Molecular FormulaC21H16Cl2N2O3
Molecular Weight415.28 g/mol
Exact Mass414.05
IUPAC Nameethyl (4S)-6-amino-5-cyano-2-(2,4-dichlorophenyl)-4-phenyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(Cl)cc2Cl)OC(N)=C(C#N)[C@@H]1c1ccccc1
InChIInChI=1S/C21H16Cl2N2O3/c1-2-27-21(26)18-17(12-6-4-3-5-7-12)15(11-24)20(25)28-19(18)14-9-8-13(22)10-16(14)23/h3-10,17H,2,25H2,1H3/t17-/m0/s1
InChIKeyLXWZOWKWBFDNNJ-KRWDZBQOSA-N
XLogP4.78
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
ethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 3121290
ethyl (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate
CID 911237
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134
ethyl 6-amino-5-cyano-4-[4-(2,4-dichlorophenoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392254
ethyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 792038
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 696097
ethyl 6-amino-5-cyano-2-methyl-4-[4-(N-phenylanilino)phenyl]-4H-pyran-3-carboxylate
CID 169390332
ethyl (4S)-6-amino-4-[3-(4-chlorophenoxy)phenyl]-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 1050870
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-2-(2,4-dichlorophenyl)-4-phenyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4S)-6-amino-5-cyano-2-(2,4-dichlorophenyl)-4-phenyl-4H-pyran-3-carboxylate (CID 998125) is ethyl (4S)-6-amino-5-cyano-2-(2,4-dichlorophenyl)-4-phenyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4S)-6-amino-5-cyano-2-(2,4-dichlorophenyl)-4-phenyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4S)-6-amino-5-cyano-2-(2,4-dichlorophenyl)-4-phenyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(c2ccc(Cl)cc2Cl)OC(N)=C(C#N)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (4S)-6-amino-5-cyano-2-(2,4-dichlorophenyl)-4-phenyl-4H-pyran-3-carboxylate?
The InChIKey is LXWZOWKWBFDNNJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H16Cl2N2O3/c1-2-27-21(26)18-17(12-6-4-3-5-7-12)15(11-24)20(25)28-19(18)14-9-8-13(22)10-16(14)23/h3-10,17H,2,25H2,1H3/t17-/m0/s1.
What are the key properties of ethyl (4S)-6-amino-5-cyano-2-(2,4-dichlorophenyl)-4-phenyl-4H-pyran-3-carboxylate?
ethyl (4S)-6-amino-5-cyano-2-(2,4-dichlorophenyl)-4-phenyl-4H-pyran-3-carboxylate has a molecular weight of 415.28 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-amino-5-cyano-2-(2,4-dichlorophenyl)-4-phenyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 998125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).