[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C19H12ClFN2O3S — CID 9340866

IUPAC[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCc1cccc(-c2nnc(COC(=O)c3sc4cc(F)ccc4c3Cl)o2)c1
InChIInChI=1S/C19H12ClFN2O3S/c1-10-3-2-4-11(7-10)18-23-22-15(26-18)9-25-19(24)17-16(20)13-6-5-12(21)8-14(13)27-17/h2-8H,9H2,1H3
InChIKeyDXVDPUMORMEHJB-UHFFFAOYSA-N
MW402.83 g/mol
LogP5.41
Rot. Bonds4

About [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 9340866) has the molecular formula C19H12ClFN2O3S and a molecular weight of 402.83 g/mol. Its IUPAC name is [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID9340866
Molecular FormulaC19H12ClFN2O3S
Molecular Weight402.83 g/mol
Exact Mass402.02
IUPAC Name[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCc1cccc(-c2nnc(COC(=O)c3sc4cc(F)ccc4c3Cl)o2)c1
InChIInChI=1S/C19H12ClFN2O3S/c1-10-3-2-4-11(7-10)18-23-22-15(26-18)9-25-19(24)17-16(20)13-6-5-12(21)8-14(13)27-17/h2-8H,9H2,1H3
InChIKeyDXVDPUMORMEHJB-UHFFFAOYSA-N
XLogP5.41
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.83
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 9340866) is [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is Cc1cccc(-c2nnc(COC(=O)c3sc4cc(F)ccc4c3Cl)o2)c1.
What is the InChIKey of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is DXVDPUMORMEHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN2O3S/c1-10-3-2-4-11(7-10)18-23-22-15(26-18)9-25-19(24)17-16(20)13-6-5-12(21)8-14(13)27-17/h2-8H,9H2,1H3.
What are the key properties of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 402.83 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 9340866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).