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

C22H21FN2O4S — CID 994605

IUPACethyl (4S)-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)[C@@H]1c1cc(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/t20-/m1/s1
InChIKeyKDSRAWRGZSLILE-HXUWFJFHSA-N
MW428.49 g/mol
LogP4.42
Rot. Bonds6

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

ethyl (4S)-6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 994605) has the molecular formula C22H21FN2O4S and a molecular weight of 428.49 g/mol. Its IUPAC name is ethyl (4S)-6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID994605
Molecular FormulaC22H21FN2O4S
Molecular Weight428.49 g/mol
Exact Mass428.12
IUPAC Nameethyl (4S)-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)[C@@H]1c1cc(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/t20-/m1/s1
InChIKeyKDSRAWRGZSLILE-HXUWFJFHSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4S)-6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-4H-pyran-3-carboxylate (CID 994605) is ethyl (4S)-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 (4S)-6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4S)-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)[C@@H]1c1cc(COc2ccc(F)cc2)c(C)s1.
What is the InChIKey of ethyl (4S)-6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is KDSRAWRGZSLILE-HXUWFJFHSA-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/t20-/m1/s1.
What are the key properties of ethyl (4S)-6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-4H-pyran-3-carboxylate?
ethyl (4S)-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 (4S)-6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 994605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).