ethyl 5-amino-6-cyano-7-(4-fluorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate

C18H15FN2O3S — CID 4920831

IUPACethyl 5-amino-6-cyano-7-(4-fluorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate
SMILESCCOC(=O)c1c(C)sc2c1OC(N)=C(C#N)C2c1ccc(F)cc1
InChIInChI=1S/C18H15FN2O3S/c1-3-23-18(22)13-9(2)25-16-14(10-4-6-11(19)7-5-10)12(8-20)17(21)24-15(13)16/h4-7,14H,3,21H2,1-2H3
InChIKeyBZYDUJLMNAUQCV-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.59
Rot. Bonds3

About ethyl 5-amino-6-cyano-7-(4-fluorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate

ethyl 5-amino-6-cyano-7-(4-fluorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate (PubChem CID 4920831) has the molecular formula C18H15FN2O3S and a molecular weight of 358.39 g/mol. Its IUPAC name is ethyl 5-amino-6-cyano-7-(4-fluorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-6-cyano-7-(4-fluorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate
PubChem CID4920831
Molecular FormulaC18H15FN2O3S
Molecular Weight358.39 g/mol
Exact Mass358.08
IUPAC Nameethyl 5-amino-6-cyano-7-(4-fluorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate
SMILESCCOC(=O)c1c(C)sc2c1OC(N)=C(C#N)C2c1ccc(F)cc1
InChIInChI=1S/C18H15FN2O3S/c1-3-23-18(22)13-9(2)25-16-14(10-4-6-11(19)7-5-10)12(8-20)17(21)24-15(13)16/h4-7,14H,3,21H2,1-2H3
InChIKeyBZYDUJLMNAUQCV-UHFFFAOYSA-N
XLogP3.59
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_D(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-6-cyano-7-(4-fluorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate?
The IUPAC name of ethyl 5-amino-6-cyano-7-(4-fluorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate (CID 4920831) is ethyl 5-amino-6-cyano-7-(4-fluorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-6-cyano-7-(4-fluorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate?
The canonical SMILES for ethyl 5-amino-6-cyano-7-(4-fluorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate is CCOC(=O)c1c(C)sc2c1OC(N)=C(C#N)C2c1ccc(F)cc1.
What is the InChIKey of ethyl 5-amino-6-cyano-7-(4-fluorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate?
The InChIKey is BZYDUJLMNAUQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3S/c1-3-23-18(22)13-9(2)25-16-14(10-4-6-11(19)7-5-10)12(8-20)17(21)24-15(13)16/h4-7,14H,3,21H2,1-2H3.
What are the key properties of ethyl 5-amino-6-cyano-7-(4-fluorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate?
ethyl 5-amino-6-cyano-7-(4-fluorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-6-cyano-7-(4-fluorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate is sourced from PubChem (CID 4920831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).