3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid

C22H22O6S2 — CID 69179152

IUPAC3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid
SMILESCOc1cc2c(Oc3ccc(C4CCS(=O)(=O)CC4)cc3)c(C(=O)O)sc2cc1C
InChIInChI=1S/C22H22O6S2/c1-13-11-19-17(12-18(13)27-2)20(21(29-19)22(23)24)28-16-5-3-14(4-6-16)15-7-9-30(25,26)10-8-15/h3-6,11-12,15H,7-10H2,1-2H3,(H,23,24)
InChIKeyVFHFVJSRGUFHEK-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.00
Rot. Bonds5

About 3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid

3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 69179152) has the molecular formula C22H22O6S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid
PubChem CID69179152
Molecular FormulaC22H22O6S2
Molecular Weight446.55 g/mol
Exact Mass446.09
IUPAC Name3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid
SMILESCOc1cc2c(Oc3ccc(C4CCS(=O)(=O)CC4)cc3)c(C(=O)O)sc2cc1C
InChIInChI=1S/C22H22O6S2/c1-13-11-19-17(12-18(13)27-2)20(21(29-19)22(23)24)28-16-5-3-14(4-6-16)15-7-9-30(25,26)10-8-15/h3-6,11-12,15H,7-10H2,1-2H3,(H,23,24)
InChIKeyVFHFVJSRGUFHEK-UHFFFAOYSA-N
XLogP5.00
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid (CID 69179152) is 3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid is COc1cc2c(Oc3ccc(C4CCS(=O)(=O)CC4)cc3)c(C(=O)O)sc2cc1C.
What is the InChIKey of 3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is VFHFVJSRGUFHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6S2/c1-13-11-19-17(12-18(13)27-2)20(21(29-19)22(23)24)28-16-5-3-14(4-6-16)15-7-9-30(25,26)10-8-15/h3-6,11-12,15H,7-10H2,1-2H3,(H,23,24).
What are the key properties of 3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid?
3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 446.55 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 69179152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).