4-chloro-N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]thieno[3,2-c]quinoline-2-carboxamide

C21H11ClFN3O2S — CID 46256188

IUPAC4-chloro-N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]thieno[3,2-c]quinoline-2-carboxamide
SMILESO=C(Nc1cc(-c2cccc(F)c2)no1)c1cc2c(Cl)nc3ccccc3c2s1
InChIInChI=1S/C21H11ClFN3O2S/c22-20-14-9-17(29-19(14)13-6-1-2-7-15(13)24-20)21(27)25-18-10-16(26-28-18)11-4-3-5-12(23)8-11/h1-10H,(H,25,27)
InChIKeyZYQLHUJYTVNUBU-UHFFFAOYSA-N
MW423.86 g/mol
LogP6.15
Rot. Bonds3

About 4-chloro-N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]thieno[3,2-c]quinoline-2-carboxamide

4-chloro-N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]thieno[3,2-c]quinoline-2-carboxamide (PubChem CID 46256188) has the molecular formula C21H11ClFN3O2S and a molecular weight of 423.86 g/mol. Its IUPAC name is 4-chloro-N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]thieno[3,2-c]quinoline-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]thieno[3,2-c]quinoline-2-carboxamide
PubChem CID46256188
Molecular FormulaC21H11ClFN3O2S
Molecular Weight423.86 g/mol
Exact Mass423.02
IUPAC Name4-chloro-N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]thieno[3,2-c]quinoline-2-carboxamide
SMILESO=C(Nc1cc(-c2cccc(F)c2)no1)c1cc2c(Cl)nc3ccccc3c2s1
InChIInChI=1S/C21H11ClFN3O2S/c22-20-14-9-17(29-19(14)13-6-1-2-7-15(13)24-20)21(27)25-18-10-16(26-28-18)11-4-3-5-12(23)8-11/h1-10H,(H,25,27)
InChIKeyZYQLHUJYTVNUBU-UHFFFAOYSA-N
XLogP6.15
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.86
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]thieno[3,2-c]quinoline-2-carboxamide?
The IUPAC name of 4-chloro-N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]thieno[3,2-c]quinoline-2-carboxamide (CID 46256188) is 4-chloro-N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]thieno[3,2-c]quinoline-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]thieno[3,2-c]quinoline-2-carboxamide?
The canonical SMILES for 4-chloro-N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]thieno[3,2-c]quinoline-2-carboxamide is O=C(Nc1cc(-c2cccc(F)c2)no1)c1cc2c(Cl)nc3ccccc3c2s1.
What is the InChIKey of 4-chloro-N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]thieno[3,2-c]quinoline-2-carboxamide?
The InChIKey is ZYQLHUJYTVNUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClFN3O2S/c22-20-14-9-17(29-19(14)13-6-1-2-7-15(13)24-20)21(27)25-18-10-16(26-28-18)11-4-3-5-12(23)8-11/h1-10H,(H,25,27).
What are the key properties of 4-chloro-N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]thieno[3,2-c]quinoline-2-carboxamide?
4-chloro-N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]thieno[3,2-c]quinoline-2-carboxamide has a molecular weight of 423.86 g/mol, XLogP of 6.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]thieno[3,2-c]quinoline-2-carboxamide is sourced from PubChem (CID 46256188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).