3-(3-phenoxypropoxy)-1-benzothiophene-2-carboxylic acid

C18H16O4S — CID 69121464

IUPAC3-(3-phenoxypropoxy)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1OCCCOc1ccccc1
InChIInChI=1S/C18H16O4S/c19-18(20)17-16(14-9-4-5-10-15(14)23-17)22-12-6-11-21-13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H,19,20)
InChIKeyNSNRKGHBEARPQB-UHFFFAOYSA-N
MW328.39 g/mol
LogP4.45
Rot. Bonds7

About 3-(3-phenoxypropoxy)-1-benzothiophene-2-carboxylic acid

3-(3-phenoxypropoxy)-1-benzothiophene-2-carboxylic acid (PubChem CID 69121464) has the molecular formula C18H16O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is 3-(3-phenoxypropoxy)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-phenoxypropoxy)-1-benzothiophene-2-carboxylic acid
PubChem CID69121464
Molecular FormulaC18H16O4S
Molecular Weight328.39 g/mol
Exact Mass328.08
IUPAC Name3-(3-phenoxypropoxy)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1OCCCOc1ccccc1
InChIInChI=1S/C18H16O4S/c19-18(20)17-16(14-9-4-5-10-15(14)23-17)22-12-6-11-21-13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H,19,20)
InChIKeyNSNRKGHBEARPQB-UHFFFAOYSA-N
XLogP4.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,3-dimethyl-N-(2-phenoxyethyl)-1-benzothiophene-2-carboxamide
CID 18113160
3-(2-methoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 43332567
2-phenoxyethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate
CID 71586185
4-[2-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxy]ethoxy]benzoic acid;3-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxymethyl]benzoic acid
CID 158814075
5-[[2-[(2,6-difluorophenyl)carbamoyl]-1-benzothiophen-3-yl]oxy]pentanoic acid
CID 69121841
3-(3-methoxypropylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
CID 63858102
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
3-chloro-N-(4-heptoxyphenyl)-1-benzothiophene-2-carboxamide
CID 4951485
3-piperidin-4-yloxy-1-benzothiophene-2-carboxylic acid
CID 71545385
3-(heptoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 43332572
5-butoxy-3-chloro-1-benzothiophene-2-carboxylic acid
CID 84750761
3-formyl-1-benzothiophene-2-carboxylic acid
CID 119088454

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenoxypropoxy)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(3-phenoxypropoxy)-1-benzothiophene-2-carboxylic acid (CID 69121464) is 3-(3-phenoxypropoxy)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(3-phenoxypropoxy)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(3-phenoxypropoxy)-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2ccccc2c1OCCCOc1ccccc1.
What is the InChIKey of 3-(3-phenoxypropoxy)-1-benzothiophene-2-carboxylic acid?
The InChIKey is NSNRKGHBEARPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4S/c19-18(20)17-16(14-9-4-5-10-15(14)23-17)22-12-6-11-21-13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H,19,20).
What are the key properties of 3-(3-phenoxypropoxy)-1-benzothiophene-2-carboxylic acid?
3-(3-phenoxypropoxy)-1-benzothiophene-2-carboxylic acid has a molecular weight of 328.39 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenoxypropoxy)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 69121464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).