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

C22H28N2O3S — CID 169390755

IUPACethyl 6-amino-5-cyano-4-(2-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCCCCCSc1ccccc1C1C(C#N)=C(N)OC(C)=C1C(=O)OCC
InChIInChI=1S/C22H28N2O3S/c1-4-6-7-10-13-28-18-12-9-8-11-16(18)20-17(14-23)21(24)27-15(3)19(20)22(25)26-5-2/h8-9,11-12,20H,4-7,10,13,24H2,1-3H3
InChIKeyUCCRGKNHSYHYMK-UHFFFAOYSA-N
MW400.54 g/mol
LogP5.00
Rot. Bonds9

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

ethyl 6-amino-5-cyano-4-(2-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169390755) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-(2-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-(2-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID169390755
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Nameethyl 6-amino-5-cyano-4-(2-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCCCCCSc1ccccc1C1C(C#N)=C(N)OC(C)=C1C(=O)OCC
InChIInChI=1S/C22H28N2O3S/c1-4-6-7-10-13-28-18-12-9-8-11-16(18)20-17(14-23)21(24)27-15(3)19(20)22(25)26-5-2/h8-9,11-12,20H,4-7,10,13,24H2,1-3H3
InChIKeyUCCRGKNHSYHYMK-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-4-(4-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390757
ethyl 6-amino-5-cyano-4-(2-ethoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391701
ethyl 6-amino-5-cyano-4-[2-[(dibutylamino)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390887
ethyl 6-amino-5-cyano-4-[2-(dimethylcarbamoyloxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391948
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-5-cyano-4-[2-(cyclopropylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390658
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 687409
ethyl 6-amino-5-cyano-4-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390382
(4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 968125
ethyl 6-amino-5-cyano-2-methyl-4-(4-octoxyphenyl)-4H-pyran-3-carboxylate
CID 169390401
ethyl 6-amino-5-cyano-2-methyl-4-(5-methyl-2-pentoxyphenyl)-4H-pyran-3-carboxylate
CID 169390724
methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2892957

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-(2-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-(2-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate (CID 169390755) is ethyl 6-amino-5-cyano-4-(2-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-(2-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-(2-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate is CCCCCCSc1ccccc1C1C(C#N)=C(N)OC(C)=C1C(=O)OCC.
What is the InChIKey of ethyl 6-amino-5-cyano-4-(2-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is UCCRGKNHSYHYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-4-6-7-10-13-28-18-12-9-8-11-16(18)20-17(14-23)21(24)27-15(3)19(20)22(25)26-5-2/h8-9,11-12,20H,4-7,10,13,24H2,1-3H3.
What are the key properties of ethyl 6-amino-5-cyano-4-(2-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-(2-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-(2-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).