6-phenoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid

C18H16O4S — CID 14673587

IUPAC6-phenoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid
SMILESCC(C)Oc1c(C(=O)O)sc2cc(Oc3ccccc3)ccc12
InChIInChI=1S/C18H16O4S/c1-11(2)21-16-14-9-8-13(22-12-6-4-3-5-7-12)10-15(14)23-17(16)18(19)20/h3-11H,1-2H3,(H,19,20)
InChIKeyAULYQXFYPSFXMF-UHFFFAOYSA-N
MW328.39 g/mol
LogP5.18
Rot. Bonds5

About 6-phenoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid

6-phenoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid (PubChem CID 14673587) has the molecular formula C18H16O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is 6-phenoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-phenoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid
PubChem CID14673587
Molecular FormulaC18H16O4S
Molecular Weight328.39 g/mol
Exact Mass328.08
IUPAC Name6-phenoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid
SMILESCC(C)Oc1c(C(=O)O)sc2cc(Oc3ccccc3)ccc12
InChIInChI=1S/C18H16O4S/c1-11(2)21-16-14-9-8-13(22-12-6-4-3-5-7-12)10-15(14)23-17(16)18(19)20/h3-11H,1-2H3,(H,19,20)
InChIKeyAULYQXFYPSFXMF-UHFFFAOYSA-N
XLogP5.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.39
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-1-benzothiophene-2-carboxylic acid
CID 69354701
N-benzyl-3-propan-2-yloxy-1-benzothiophene-2-carboxamide
CID 57050332
3-amino-6-methoxy-1-benzothiophene-2-carboxylic acid
CID 57099213
2-methyl-5-phenoxy-3-propan-2-yloxybenzoic acid
CID 66969425
2-(4-phenoxyphenyl)propanoic acid
CID 527817
(3-phenoxyphenyl) 2-methylpropanoate
CID 175210389
N-(4-phenoxyphenyl)-3-propan-2-yloxybenzamide
CID 8779117
3-(4-tert-butylphenoxy)-6-methoxy-5-methyl-1-benzothiophene-2-carboxylic acid
CID 69355750
3-chloro-6-fluoro-N-[(4-phenoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 46081901
3-(3-phenoxypropoxy)-1-benzothiophene-2-carboxylic acid
CID 69121464
2-(4-phenoxyphenoxy)propanedioic acid
CID 18516803
2-methyl-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 90854958

Frequently Asked Questions

What is the IUPAC name of 6-phenoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-phenoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid (CID 14673587) is 6-phenoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-phenoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-phenoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid is CC(C)Oc1c(C(=O)O)sc2cc(Oc3ccccc3)ccc12.
What is the InChIKey of 6-phenoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid?
The InChIKey is AULYQXFYPSFXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4S/c1-11(2)21-16-14-9-8-13(22-12-6-4-3-5-7-12)10-15(14)23-17(16)18(19)20/h3-11H,1-2H3,(H,19,20).
What are the key properties of 6-phenoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid?
6-phenoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid has a molecular weight of 328.39 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 14673587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).