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

C16H7ClF3O3S- — CID 168781003

IUPAC6-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
InChIInChI=1S/C16H8ClF3O3S/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)/p-1
InChIKeyMKEYVRVUEMRVKZ-UHFFFAOYSA-M
MW371.74 g/mol
LogP4.01
Rot. Bonds3

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

6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate (PubChem CID 168781003) has the molecular formula C16H7ClF3O3S- and a molecular weight of 371.74 g/mol. Its IUPAC name is 6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate
PubChem CID168781003
Molecular FormulaC16H7ClF3O3S-
Molecular Weight371.74 g/mol
Exact Mass370.98
IUPAC Name6-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
InChIInChI=1S/C16H8ClF3O3S/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)/p-1
InChIKeyMKEYVRVUEMRVKZ-UHFFFAOYSA-M
XLogP4.01
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.74
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azanium 6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate
CID 168780958
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-(2-chloro-6-fluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780917

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of 6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate (CID 168781003) is 6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for 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.
What is the InChIKey of 6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate?
The InChIKey is MKEYVRVUEMRVKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H8ClF3O3S/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)/p-1.
What are the key properties of 6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate?
6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate has a molecular weight of 371.74 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 168781003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).