(4-cyano-2-methoxyphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

C18H12FNO3S — CID 28541963

IUPAC(4-cyano-2-methoxyphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCOc1cc(C#N)ccc1OC(=O)c1sc2cccc(F)c2c1C
InChIInChI=1S/C18H12FNO3S/c1-10-16-12(19)4-3-5-15(16)24-17(10)18(21)23-13-7-6-11(9-20)8-14(13)22-2/h3-8H,1-2H3
InChIKeySDXYQEWWPDJAFJ-UHFFFAOYSA-N
MW341.36 g/mol
LogP4.45
Rot. Bonds3

About (4-cyano-2-methoxyphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

(4-cyano-2-methoxyphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 28541963) has the molecular formula C18H12FNO3S and a molecular weight of 341.36 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID28541963
Molecular FormulaC18H12FNO3S
Molecular Weight341.36 g/mol
Exact Mass341.05
IUPAC Name(4-cyano-2-methoxyphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCOc1cc(C#N)ccc1OC(=O)c1sc2cccc(F)c2c1C
InChIInChI=1S/C18H12FNO3S/c1-10-16-12(19)4-3-5-15(16)24-17(10)18(21)23-13-7-6-11(9-20)8-14(13)22-2/h3-8H,1-2H3
InChIKeySDXYQEWWPDJAFJ-UHFFFAOYSA-N
XLogP4.45
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-2-methoxyphenyl) 1-benzothiophene-2-carboxylate
CID 27989963
N-[(4-cyanophenyl)methyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 134035410
(4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate
CID 2715594
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 55386263
4-fluoro-N-(2-methoxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8776982
4-fluoro-N-(4-fluoro-2-methoxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 33070425
(4-cyano-2-methoxyphenyl) 2-(3-fluorophenyl)acetate
CID 26891903
(4-cyano-2-methoxyphenyl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 55513200
4-fluoro-3-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 41261795
ethyl 4-methoxy-3-methyl-1-benzothiophene-2-carboxylate
CID 155577564
(4-cyano-2-methoxyphenyl) 2-phenoxyacetate
CID 2715586
(4-cyano-2-methoxyphenyl) 3,6-dichloropyridine-2-carboxylate
CID 26892156

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (CID 28541963) is (4-cyano-2-methoxyphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is COc1cc(C#N)ccc1OC(=O)c1sc2cccc(F)c2c1C.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is SDXYQEWWPDJAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FNO3S/c1-10-16-12(19)4-3-5-15(16)24-17(10)18(21)23-13-7-6-11(9-20)8-14(13)22-2/h3-8H,1-2H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
(4-cyano-2-methoxyphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 341.36 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 28541963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).