2-[3-(1-adamantyl)-4-hydroxyphenyl]-1-benzothiophene-6-carboxylic acid

C25H24O3S — CID 21217839

IUPAC2-[3-(1-adamantyl)-4-hydroxyphenyl]-1-benzothiophene-6-carboxylic acid
SMILESO=C(O)c1ccc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)sc2c1
InChIInChI=1S/C25H24O3S/c26-21-4-3-17(22-9-18-1-2-19(24(27)28)10-23(18)29-22)8-20(21)25-11-14-5-15(12-25)7-16(6-14)13-25/h1-4,8-10,14-16,26H,5-7,11-13H2,(H,27,28)
InChIKeyFXNLAMKSCDYLPE-UHFFFAOYSA-N
MW404.53 g/mol
LogP6.44
Rot. Bonds3

About 2-[3-(1-adamantyl)-4-hydroxyphenyl]-1-benzothiophene-6-carboxylic acid

2-[3-(1-adamantyl)-4-hydroxyphenyl]-1-benzothiophene-6-carboxylic acid (PubChem CID 21217839) has the molecular formula C25H24O3S and a molecular weight of 404.53 g/mol. Its IUPAC name is 2-[3-(1-adamantyl)-4-hydroxyphenyl]-1-benzothiophene-6-carboxylic acid.

Molecular Properties

Compound Name2-[3-(1-adamantyl)-4-hydroxyphenyl]-1-benzothiophene-6-carboxylic acid
PubChem CID21217839
Molecular FormulaC25H24O3S
Molecular Weight404.53 g/mol
Exact Mass404.14
IUPAC Name2-[3-(1-adamantyl)-4-hydroxyphenyl]-1-benzothiophene-6-carboxylic acid
SMILESO=C(O)c1ccc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)sc2c1
InChIInChI=1S/C25H24O3S/c26-21-4-3-17(22-9-18-1-2-19(24(27)28)10-23(18)29-22)8-20(21)25-11-14-5-15(12-25)7-16(6-14)13-25/h1-4,8-10,14-16,26H,5-7,11-13H2,(H,27,28)
InChIKeyFXNLAMKSCDYLPE-UHFFFAOYSA-N
XLogP6.44
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-adamantyl)-4-hydroxyphenyl]-1-benzothiophene-6-carboxylic acid?
The IUPAC name of 2-[3-(1-adamantyl)-4-hydroxyphenyl]-1-benzothiophene-6-carboxylic acid (CID 21217839) is 2-[3-(1-adamantyl)-4-hydroxyphenyl]-1-benzothiophene-6-carboxylic acid.
What is the SMILES notation for 2-[3-(1-adamantyl)-4-hydroxyphenyl]-1-benzothiophene-6-carboxylic acid?
The canonical SMILES for 2-[3-(1-adamantyl)-4-hydroxyphenyl]-1-benzothiophene-6-carboxylic acid is O=C(O)c1ccc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)sc2c1.
What is the InChIKey of 2-[3-(1-adamantyl)-4-hydroxyphenyl]-1-benzothiophene-6-carboxylic acid?
The InChIKey is FXNLAMKSCDYLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O3S/c26-21-4-3-17(22-9-18-1-2-19(24(27)28)10-23(18)29-22)8-20(21)25-11-14-5-15(12-25)7-16(6-14)13-25/h1-4,8-10,14-16,26H,5-7,11-13H2,(H,27,28).
What are the key properties of 2-[3-(1-adamantyl)-4-hydroxyphenyl]-1-benzothiophene-6-carboxylic acid?
2-[3-(1-adamantyl)-4-hydroxyphenyl]-1-benzothiophene-6-carboxylic acid has a molecular weight of 404.53 g/mol, XLogP of 6.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-adamantyl)-4-hydroxyphenyl]-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 21217839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).