[2-(2-amino-3-cyano-4H-[1]benzothiolo[3,2-b]pyran-4-yl)phenyl] 4-fluorobenzoate

C25H15FN2O3S — CID 5135978

IUPAC[2-(2-amino-3-cyano-4H-[1]benzothiolo[3,2-b]pyran-4-yl)phenyl] 4-fluorobenzoate
SMILESN#CC1=C(N)Oc2c(sc3ccccc23)C1c1ccccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C25H15FN2O3S/c26-15-11-9-14(10-12-15)25(29)30-19-7-3-1-5-16(19)21-18(13-27)24(28)31-22-17-6-2-4-8-20(17)32-23(21)22/h1-12,21H,28H2
InChIKeyWDEDKKYPNGUAFP-UHFFFAOYSA-N
MW442.47 g/mol
LogP5.48
Rot. Bonds3

About [2-(2-amino-3-cyano-4H-[1]benzothiolo[3,2-b]pyran-4-yl)phenyl] 4-fluorobenzoate

[2-(2-amino-3-cyano-4H-[1]benzothiolo[3,2-b]pyran-4-yl)phenyl] 4-fluorobenzoate (PubChem CID 5135978) has the molecular formula C25H15FN2O3S and a molecular weight of 442.47 g/mol. Its IUPAC name is [2-(2-amino-3-cyano-4H-[1]benzothiolo[3,2-b]pyran-4-yl)phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-(2-amino-3-cyano-4H-[1]benzothiolo[3,2-b]pyran-4-yl)phenyl] 4-fluorobenzoate
PubChem CID5135978
Molecular FormulaC25H15FN2O3S
Molecular Weight442.47 g/mol
Exact Mass442.08
IUPAC Name[2-(2-amino-3-cyano-4H-[1]benzothiolo[3,2-b]pyran-4-yl)phenyl] 4-fluorobenzoate
SMILESN#CC1=C(N)Oc2c(sc3ccccc23)C1c1ccccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C25H15FN2O3S/c26-15-11-9-14(10-12-15)25(29)30-19-7-3-1-5-16(19)21-18(13-27)24(28)31-22-17-6-2-4-8-20(17)32-23(21)22/h1-12,21H,28H2
InChIKeyWDEDKKYPNGUAFP-UHFFFAOYSA-N
XLogP5.48
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-3-cyano-4H-[1]benzothiolo[3,2-b]pyran-4-yl)phenyl] 4-fluorobenzoate?
The IUPAC name of [2-(2-amino-3-cyano-4H-[1]benzothiolo[3,2-b]pyran-4-yl)phenyl] 4-fluorobenzoate (CID 5135978) is [2-(2-amino-3-cyano-4H-[1]benzothiolo[3,2-b]pyran-4-yl)phenyl] 4-fluorobenzoate.
What is the SMILES notation for [2-(2-amino-3-cyano-4H-[1]benzothiolo[3,2-b]pyran-4-yl)phenyl] 4-fluorobenzoate?
The canonical SMILES for [2-(2-amino-3-cyano-4H-[1]benzothiolo[3,2-b]pyran-4-yl)phenyl] 4-fluorobenzoate is N#CC1=C(N)Oc2c(sc3ccccc23)C1c1ccccc1OC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(2-amino-3-cyano-4H-[1]benzothiolo[3,2-b]pyran-4-yl)phenyl] 4-fluorobenzoate?
The InChIKey is WDEDKKYPNGUAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15FN2O3S/c26-15-11-9-14(10-12-15)25(29)30-19-7-3-1-5-16(19)21-18(13-27)24(28)31-22-17-6-2-4-8-20(17)32-23(21)22/h1-12,21H,28H2.
What are the key properties of [2-(2-amino-3-cyano-4H-[1]benzothiolo[3,2-b]pyran-4-yl)phenyl] 4-fluorobenzoate?
[2-(2-amino-3-cyano-4H-[1]benzothiolo[3,2-b]pyran-4-yl)phenyl] 4-fluorobenzoate has a molecular weight of 442.47 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-3-cyano-4H-[1]benzothiolo[3,2-b]pyran-4-yl)phenyl] 4-fluorobenzoate is sourced from PubChem (CID 5135978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).