azanium 6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate

C16H11ClF3NO3S — CID 168780958

IUPACazanium 6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate
SMILESCOc1c(F)c(F)cc(-c2c(C(=O)[O-])sc3cc(Cl)ccc23)c1F.[NH4+]
InChIInChI=1S/C16H8ClF3O3S.H3N/c1-23-14-12(19)8(5-9(18)13(14)20)11-7-3-2-6(17)4-10(7)24-15(11)16(21)22;/h2-5H,1H3,(H,21,22);1H3
InChIKeyOMPDDZRYCRKSRK-UHFFFAOYSA-N
MW389.78 g/mol
LogP4.39
Rot. Bonds3

About azanium 6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate

azanium 6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate (PubChem CID 168780958) has the molecular formula C16H11ClF3NO3S and a molecular weight of 389.78 g/mol. Its IUPAC name is azanium 6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameazanium 6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate
PubChem CID168780958
Molecular FormulaC16H11ClF3NO3S
Molecular Weight389.78 g/mol
Exact Mass389.01
IUPAC Nameazanium 6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate
SMILESCOc1c(F)c(F)cc(-c2c(C(=O)[O-])sc3cc(Cl)ccc23)c1F.[NH4+]
InChIInChI=1S/C16H8ClF3O3S.H3N/c1-23-14-12(19)8(5-9(18)13(14)20)11-7-3-2-6(17)4-10(7)24-15(11)16(21)22;/h2-5H,1H3,(H,21,22);1H3
InChIKeyOMPDDZRYCRKSRK-UHFFFAOYSA-N
XLogP4.39
TPSA85.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.78
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate
CID 168781003
azanium 3-(2-chloro-3,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylate
CID 168781028
6-chloro-N-[(4-fluorophenyl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide
CID 50846058
6-chloro-3-methoxy-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 53014216
6-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-1-benzothiophene-2-carboxylic acid
CID 168780864
6-chloro-2-fluoro-3-methoxy-1-benzothiophene
CID 130792276
6-chloro-3-(2-chloro-3,5-difluorophenyl)-1-benzothiophene-2-carboxylic acid
CID 168780888
3,6-dichloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 47099946
6-chloro-3-fluoro-2-methoxy-1-benzothiophene
CID 130898277
3-(4-chloro-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168781023
3,6-dichloro-N-(6-methoxy-3-pyridinyl)-1-benzothiophene-2-carboxamide
CID 2373929
3,6-dichloro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide
CID 43418822

Frequently Asked Questions

What is the IUPAC name of azanium 6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of azanium 6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate (CID 168780958) is azanium 6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for azanium 6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for azanium 6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate is COc1c(F)c(F)cc(-c2c(C(=O)[O-])sc3cc(Cl)ccc23)c1F.[NH4+].
What is the InChIKey of azanium 6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate?
The InChIKey is OMPDDZRYCRKSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF3O3S.H3N/c1-23-14-12(19)8(5-9(18)13(14)20)11-7-3-2-6(17)4-10(7)24-15(11)16(21)22;/h2-5H,1H3,(H,21,22);1H3.
What are the key properties of azanium 6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate?
azanium 6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate has a molecular weight of 389.78 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 168780958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).