azanium 3-(2-chloro-3,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylate

C15H9ClF3NO2S — CID 168781028

IUPACazanium 3-(2-chloro-3,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C([O-])c1sc2cc(F)ccc2c1-c1cc(F)cc(F)c1Cl.[NH4+]
InChIInChI=1S/C15H6ClF3O2S.H3N/c16-13-9(3-7(18)4-10(13)19)12-8-2-1-6(17)5-11(8)22-14(12)15(20)21;/h1-5H,(H,20,21);1H3
InChIKeyXOAGANSEDHXEPI-UHFFFAOYSA-N
MW359.76 g/mol
LogP4.38
Rot. Bonds2

About azanium 3-(2-chloro-3,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylate

azanium 3-(2-chloro-3,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 168781028) has the molecular formula C15H9ClF3NO2S and a molecular weight of 359.76 g/mol. Its IUPAC name is azanium 3-(2-chloro-3,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameazanium 3-(2-chloro-3,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID168781028
Molecular FormulaC15H9ClF3NO2S
Molecular Weight359.76 g/mol
Exact Mass359.00
IUPAC Nameazanium 3-(2-chloro-3,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C([O-])c1sc2cc(F)ccc2c1-c1cc(F)cc(F)c1Cl.[NH4+]
InChIInChI=1S/C15H6ClF3O2S.H3N/c16-13-9(3-7(18)4-10(13)19)12-8-2-1-6(17)5-11(8)22-14(12)15(20)21;/h1-5H,(H,20,21);1H3
InChIKeyXOAGANSEDHXEPI-UHFFFAOYSA-N
XLogP4.38
TPSA76.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.76
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-(2-chloro-3,5-difluorophenyl)-1-benzothiophene-2-carboxylic acid
CID 168780888
azanium 6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate
CID 168780958
6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate
CID 168781003
3-(3,5-difluoro-4-hydroxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 177019844
4-amino-2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)isoindole-1,3-dione
CID 2444664
6-fluoro-3-(2,3,5,6-tetrafluorophenyl)-1-benzothiophene-2-carboxylic acid
CID 168780834
3-(2-chloro-6-fluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780917
azanium 6-fluoro-3-(4-methyl-3,4-dihydro-2H-chromen-6-yl)-1-benzothiophene-2-carboxylate
CID 168781015
3-chloro-N-(2,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 3424498
3-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780985
6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophene-2-carboxylic acid
CID 168781005
3-(4-chloro-3-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780839

Frequently Asked Questions

What is the IUPAC name of azanium 3-(2-chloro-3,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of azanium 3-(2-chloro-3,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylate (CID 168781028) is azanium 3-(2-chloro-3,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for azanium 3-(2-chloro-3,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for azanium 3-(2-chloro-3,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylate is O=C([O-])c1sc2cc(F)ccc2c1-c1cc(F)cc(F)c1Cl.[NH4+].
What is the InChIKey of azanium 3-(2-chloro-3,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is XOAGANSEDHXEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6ClF3O2S.H3N/c16-13-9(3-7(18)4-10(13)19)12-8-2-1-6(17)5-11(8)22-14(12)15(20)21;/h1-5H,(H,20,21);1H3.
What are the key properties of azanium 3-(2-chloro-3,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylate?
azanium 3-(2-chloro-3,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 359.76 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3-(2-chloro-3,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 168781028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).