ethyl 6,7,8-trifluoro-4-(4-propan-2-ylphenyl)sulfanylquinoline-3-carboxylate

C21H18F3NO2S — CID 25094102

IUPACethyl 6,7,8-trifluoro-4-(4-propan-2-ylphenyl)sulfanylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(F)c(F)c(F)cc2c1Sc1ccc(C(C)C)cc1
InChIInChI=1S/C21H18F3NO2S/c1-4-27-21(26)15-10-25-19-14(9-16(22)17(23)18(19)24)20(15)28-13-7-5-12(6-8-13)11(2)3/h5-11H,4H2,1-3H3
InChIKeyAYDZGTOAWGIRJG-UHFFFAOYSA-N
MW405.44 g/mol
LogP6.10
Rot. Bonds5

About ethyl 6,7,8-trifluoro-4-(4-propan-2-ylphenyl)sulfanylquinoline-3-carboxylate

ethyl 6,7,8-trifluoro-4-(4-propan-2-ylphenyl)sulfanylquinoline-3-carboxylate (PubChem CID 25094102) has the molecular formula C21H18F3NO2S and a molecular weight of 405.44 g/mol. Its IUPAC name is ethyl 6,7,8-trifluoro-4-(4-propan-2-ylphenyl)sulfanylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,7,8-trifluoro-4-(4-propan-2-ylphenyl)sulfanylquinoline-3-carboxylate
PubChem CID25094102
Molecular FormulaC21H18F3NO2S
Molecular Weight405.44 g/mol
Exact Mass405.10
IUPAC Nameethyl 6,7,8-trifluoro-4-(4-propan-2-ylphenyl)sulfanylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(F)c(F)c(F)cc2c1Sc1ccc(C(C)C)cc1
InChIInChI=1S/C21H18F3NO2S/c1-4-27-21(26)15-10-25-19-14(9-16(22)17(23)18(19)24)20(15)28-13-7-5-12(6-8-13)11(2)3/h5-11H,4H2,1-3H3
InChIKeyAYDZGTOAWGIRJG-UHFFFAOYSA-N
XLogP6.10
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.44
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,7,8-trifluoro-4-(4-propan-2-ylphenyl)sulfanylquinoline-3-carboxylate?
The IUPAC name of ethyl 6,7,8-trifluoro-4-(4-propan-2-ylphenyl)sulfanylquinoline-3-carboxylate (CID 25094102) is ethyl 6,7,8-trifluoro-4-(4-propan-2-ylphenyl)sulfanylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,7,8-trifluoro-4-(4-propan-2-ylphenyl)sulfanylquinoline-3-carboxylate?
The canonical SMILES for ethyl 6,7,8-trifluoro-4-(4-propan-2-ylphenyl)sulfanylquinoline-3-carboxylate is CCOC(=O)c1cnc2c(F)c(F)c(F)cc2c1Sc1ccc(C(C)C)cc1.
What is the InChIKey of ethyl 6,7,8-trifluoro-4-(4-propan-2-ylphenyl)sulfanylquinoline-3-carboxylate?
The InChIKey is AYDZGTOAWGIRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO2S/c1-4-27-21(26)15-10-25-19-14(9-16(22)17(23)18(19)24)20(15)28-13-7-5-12(6-8-13)11(2)3/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 6,7,8-trifluoro-4-(4-propan-2-ylphenyl)sulfanylquinoline-3-carboxylate?
ethyl 6,7,8-trifluoro-4-(4-propan-2-ylphenyl)sulfanylquinoline-3-carboxylate has a molecular weight of 405.44 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7,8-trifluoro-4-(4-propan-2-ylphenyl)sulfanylquinoline-3-carboxylate is sourced from PubChem (CID 25094102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).