2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylic acid;methyl 2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylate

C33H24F2O6S2 — CID 158092809

IUPAC2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylic acid;methyl 2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)sc2ccc(OC)cc12.COc1ccc2sc(-c3ccc(F)cc3)c(C(=O)O)c2c1
InChIInChI=1S/C17H13FO3S.C16H11FO3S/c1-20-12-7-8-14-13(9-12)15(17(19)21-2)16(22-14)10-3-5-11(18)6-4-10;1-20-11-6-7-13-12(8-11)14(16(18)19)15(21-13)9-2-4-10(17)5-3-9/h3-9H,1-2H3;2-8H,1H3,(H,18,19)
InChIKeyFOHSOYQEHGWBMW-UHFFFAOYSA-N
MW618.68 g/mol
LogP8.92
Rot. Bonds6

About 2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylic acid;methyl 2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylate

2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylic acid;methyl 2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylate (PubChem CID 158092809) has the molecular formula C33H24F2O6S2 and a molecular weight of 618.68 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylic acid;methyl 2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylic acid;methyl 2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylate
PubChem CID158092809
Molecular FormulaC33H24F2O6S2
Molecular Weight618.68 g/mol
Exact Mass618.10
IUPAC Name2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylic acid;methyl 2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)sc2ccc(OC)cc12.COc1ccc2sc(-c3ccc(F)cc3)c(C(=O)O)c2c1
InChIInChI=1S/C17H13FO3S.C16H11FO3S/c1-20-12-7-8-14-13(9-12)15(17(19)21-2)16(22-14)10-3-5-11(18)6-4-10;1-20-11-6-7-13-12(8-11)14(16(18)19)15(21-13)9-2-4-10(17)5-3-9/h3-9H,1-2H3;2-8H,1H3,(H,18,19)
InChIKeyFOHSOYQEHGWBMW-UHFFFAOYSA-N
XLogP8.92
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.68
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate
CID 25058323
methyl 6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate
CID 54390123
methyl 2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate
CID 68679956
[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-(4-piperazin-1-ylphenyl)methanone
CID 170315811
2-(4-fluorophenyl)-5-(methoxymethyl)-1-benzothiophene-3-carboxamide
CID 90722021
methyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 2801561
[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 100980643
2-(4-fluorophenyl)-5-methoxybenzoic acid
CID 15461737
methyl 5-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-benzothiophene-2-carboxylate
CID 15131063
1-[5-(4-fluorophenyl)-4-(4-methoxyphenyl)thiophen-2-yl]ethanone
CID 23372664
[4-[[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl] hypoiodite
CID 142407796
5-(4-fluorophenyl)-4-(4-methoxyphenyl)-N-methylthiophene-2-carboxamide
CID 23372838

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylic acid;methyl 2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylate?
The IUPAC name of 2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylic acid;methyl 2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylate (CID 158092809) is 2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylic acid;methyl 2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylate.
What is the SMILES notation for 2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylic acid;methyl 2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylate?
The canonical SMILES for 2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylic acid;methyl 2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)sc2ccc(OC)cc12.COc1ccc2sc(-c3ccc(F)cc3)c(C(=O)O)c2c1.
What is the InChIKey of 2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylic acid;methyl 2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylate?
The InChIKey is FOHSOYQEHGWBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FO3S.C16H11FO3S/c1-20-12-7-8-14-13(9-12)15(17(19)21-2)16(22-14)10-3-5-11(18)6-4-10;1-20-11-6-7-13-12(8-11)14(16(18)19)15(21-13)9-2-4-10(17)5-3-9/h3-9H,1-2H3;2-8H,1H3,(H,18,19).
What are the key properties of 2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylic acid;methyl 2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylate?
2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylic acid;methyl 2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylate has a molecular weight of 618.68 g/mol, XLogP of 8.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylic acid;methyl 2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 158092809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).