ethyl 6-amino-5-cyano-4-(4-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate

C22H28N2O3S — CID 169390757

IUPACethyl 6-amino-5-cyano-4-(4-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCCCCCSc1ccc(C2C(C#N)=C(N)OC(C)=C2C(=O)OCC)cc1
InChIInChI=1S/C22H28N2O3S/c1-4-6-7-8-13-28-17-11-9-16(10-12-17)20-18(14-23)21(24)27-15(3)19(20)22(25)26-5-2/h9-12,20H,4-8,13,24H2,1-3H3
InChIKeyYTOBBVKRXCMTGR-UHFFFAOYSA-N
MW400.54 g/mol
LogP5.00
Rot. Bonds9

About ethyl 6-amino-5-cyano-4-(4-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-(4-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169390757) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-(4-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-(4-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID169390757
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Nameethyl 6-amino-5-cyano-4-(4-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCCCCCSc1ccc(C2C(C#N)=C(N)OC(C)=C2C(=O)OCC)cc1
InChIInChI=1S/C22H28N2O3S/c1-4-6-7-8-13-28-17-11-9-16(10-12-17)20-18(14-23)21(24)27-15(3)19(20)22(25)26-5-2/h9-12,20H,4-8,13,24H2,1-3H3
InChIKeyYTOBBVKRXCMTGR-UHFFFAOYSA-N
XLogP5.00
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-amino-5-cyano-2-methyl-4-(4-octoxyphenyl)-4H-pyran-3-carboxylate
CID 169390401
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(4-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 689673
ethyl 6-amino-5-cyano-4-(2-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390755
ethyl 6-amino-5-cyano-4-(4-hex-1-ynylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392378
ethyl 6-amino-5-cyano-2-methyl-4-(4-propylphenyl)-4H-pyran-3-carboxylate
CID 169390599
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-5-cyano-4-(3-methoxy-4-pentoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391017
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl 6-amino-5-cyano-2-methyl-4-[4-(2-trimethylsilylethynyl)phenyl]-4H-pyran-3-carboxylate
CID 169390432
ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069
ethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 792206
ethyl 6-amino-5-cyano-4-[4-(5-ethoxy-5-oxopentoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391993

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-(4-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-(4-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate (CID 169390757) is ethyl 6-amino-5-cyano-4-(4-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-(4-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-(4-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate is CCCCCCSc1ccc(C2C(C#N)=C(N)OC(C)=C2C(=O)OCC)cc1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-(4-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is YTOBBVKRXCMTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-4-6-7-8-13-28-17-11-9-16(10-12-17)20-18(14-23)21(24)27-15(3)19(20)22(25)26-5-2/h9-12,20H,4-8,13,24H2,1-3H3.
What are the key properties of ethyl 6-amino-5-cyano-4-(4-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-(4-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 400.54 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-(4-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).