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

C26H29NO5S — CID 69373204

IUPAC5-methoxy-6-methyl-3-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenoxy]-1-benzothiophene-2-carboxylic acid
SMILESCOc1cc2c(Oc3ccc(C4CCN(C(=O)C(C)C)CC4)cc3)c(C(=O)O)sc2cc1C
InChIInChI=1S/C26H29NO5S/c1-15(2)25(28)27-11-9-18(10-12-27)17-5-7-19(8-6-17)32-23-20-14-21(31-4)16(3)13-22(20)33-24(23)26(29)30/h5-8,13-15,18H,9-12H2,1-4H3,(H,29,30)
InChIKeyNIMSZVOUKFLQMA-UHFFFAOYSA-N
MW467.59 g/mol
LogP6.07
Rot. Bonds6

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

5-methoxy-6-methyl-3-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenoxy]-1-benzothiophene-2-carboxylic acid (PubChem CID 69373204) has the molecular formula C26H29NO5S and a molecular weight of 467.59 g/mol. Its IUPAC name is 5-methoxy-6-methyl-3-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenoxy]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-6-methyl-3-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenoxy]-1-benzothiophene-2-carboxylic acid
PubChem CID69373204
Molecular FormulaC26H29NO5S
Molecular Weight467.59 g/mol
Exact Mass467.18
IUPAC Name5-methoxy-6-methyl-3-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenoxy]-1-benzothiophene-2-carboxylic acid
SMILESCOc1cc2c(Oc3ccc(C4CCN(C(=O)C(C)C)CC4)cc3)c(C(=O)O)sc2cc1C
InChIInChI=1S/C26H29NO5S/c1-15(2)25(28)27-11-9-18(10-12-27)17-5-7-19(8-6-17)32-23-20-14-21(31-4)16(3)13-22(20)33-24(23)26(29)30/h5-8,13-15,18H,9-12H2,1-4H3,(H,29,30)
InChIKeyNIMSZVOUKFLQMA-UHFFFAOYSA-N
XLogP6.07
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-methyl-3-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenoxy]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-methoxy-6-methyl-3-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenoxy]-1-benzothiophene-2-carboxylic acid (CID 69373204) is 5-methoxy-6-methyl-3-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenoxy]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-methoxy-6-methyl-3-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenoxy]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-methoxy-6-methyl-3-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenoxy]-1-benzothiophene-2-carboxylic acid is COc1cc2c(Oc3ccc(C4CCN(C(=O)C(C)C)CC4)cc3)c(C(=O)O)sc2cc1C.
What is the InChIKey of 5-methoxy-6-methyl-3-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenoxy]-1-benzothiophene-2-carboxylic acid?
The InChIKey is NIMSZVOUKFLQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5S/c1-15(2)25(28)27-11-9-18(10-12-27)17-5-7-19(8-6-17)32-23-20-14-21(31-4)16(3)13-22(20)33-24(23)26(29)30/h5-8,13-15,18H,9-12H2,1-4H3,(H,29,30).
What are the key properties of 5-methoxy-6-methyl-3-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenoxy]-1-benzothiophene-2-carboxylic acid?
5-methoxy-6-methyl-3-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenoxy]-1-benzothiophene-2-carboxylic acid has a molecular weight of 467.59 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-methyl-3-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenoxy]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 69373204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).