ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-4H-pyran-3-carboxylate

C22H21FN2O4S — CID 3151528

IUPACethyl 6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(COc2ccc(F)cc2)c(C)s1
InChIInChI=1S/C22H21FN2O4S/c1-4-27-22(26)19-12(2)29-21(25)17(10-24)20(19)18-9-14(13(3)30-18)11-28-16-7-5-15(23)6-8-16/h5-9,20H,4,11,25H2,1-3H3
InChIKeyKDSRAWRGZSLILE-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.42
Rot. Bonds6

About ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 3151528) has the molecular formula C22H21FN2O4S and a molecular weight of 428.49 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID3151528
Molecular FormulaC22H21FN2O4S
Molecular Weight428.49 g/mol
Exact Mass428.12
IUPAC Nameethyl 6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(COc2ccc(F)cc2)c(C)s1
InChIInChI=1S/C22H21FN2O4S/c1-4-27-22(26)19-12(2)29-21(25)17(10-24)20(19)18-9-14(13(3)30-18)11-28-16-7-5-15(23)6-8-16/h5-9,20H,4,11,25H2,1-3H3
InChIKeyKDSRAWRGZSLILE-UHFFFAOYSA-N
XLogP4.42
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_F(3)', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-amino-5-cyano-2-phenyl-4-(2-thienyl)-4H-pyran-3-carboxylate
CID 2844728
benzyl 6-amino-5-cyano-2-methyl-4-(thiophen-3-yl)-4H-pyran-3-carboxylate
CID 2839950
2-amino-5-oxo-4-(2-thienyl)-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815058
(4R)-2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 994359
2-Amino-4-[4-(4-fluorophenoxymethyl)-5-methylthiophen-2-YL]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3151526
2-amino-4-{4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl}-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 3151527
2-amino-5-oxo-4-(3-thienyl)-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile
CID 3659870
2-Amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3151533
2-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 4086092
ethyl 5-amino-6-cyano-7-(4-fluorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate
CID 4920831
5-(3-Cyano-4-isobutoxyphenyl)-3-fluorothiophene-2-carboxylic acid
CID 11616711
Methyl 5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylate
CID 66995066

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-4H-pyran-3-carboxylate (CID 3151528) is ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(COc2ccc(F)cc2)c(C)s1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is KDSRAWRGZSLILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4S/c1-4-27-22(26)19-12(2)29-21(25)17(10-24)20(19)18-9-14(13(3)30-18)11-28-16-7-5-15(23)6-8-16/h5-9,20H,4,11,25H2,1-3H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 3151528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).