2-[6-(1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid

C20H13BrO3S — CID 21075901

IUPAC2-[6-(1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid
SMILESO=C(O)COc1ccc2cc(-c3cc4ccccc4s3)ccc2c1Br
InChIInChI=1S/C20H13BrO3S/c21-20-15-7-5-14(18-10-13-3-1-2-4-17(13)25-18)9-12(15)6-8-16(20)24-11-19(22)23/h1-10H,11H2,(H,22,23)
InChIKeyAACKZHPENDSBSW-UHFFFAOYSA-N
MW413.29 g/mol
LogP5.95
Rot. Bonds4

About 2-[6-(1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid

2-[6-(1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid (PubChem CID 21075901) has the molecular formula C20H13BrO3S and a molecular weight of 413.29 g/mol. Its IUPAC name is 2-[6-(1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[6-(1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid
PubChem CID21075901
Molecular FormulaC20H13BrO3S
Molecular Weight413.29 g/mol
Exact Mass411.98
IUPAC Name2-[6-(1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid
SMILESO=C(O)COc1ccc2cc(-c3cc4ccccc4s3)ccc2c1Br
InChIInChI=1S/C20H13BrO3S/c21-20-15-7-5-14(18-10-13-3-1-2-4-17(13)25-18)9-12(15)6-8-16(20)24-11-19(22)23/h1-10H,11H2,(H,22,23)
InChIKeyAACKZHPENDSBSW-UHFFFAOYSA-N
XLogP5.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.29
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[6-(1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxymethyl]-2H-tetrazole
CID 141114513
2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene
CID 69412212
2-chrysen-2-yl-1-benzothiophene
CID 58362123
7-(1-benzothiophen-2-yl)-4-bromo-3-methylnaphthalene-2-carboxylic acid
CID 59364297
2-[1-bromo-6-(3-pentyl-1H-indol-2-yl)naphthalen-2-yl]oxyacetic acid
CID 22327349
ethyl 2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetate
CID 69410857
6-(1-benzothiophen-2-yl)-1-chloronaphthalen-2-ol
CID 21075903
ethyl 2-[1-bromo-6-(3-pentanoyl-1-benzothiophen-2-yl)naphthalen-2-yl]oxyacetate
CID 69411771
2-(2-naphthalen-2-ylphenoxy)acetic acid
CID 139923485
methyl 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 4779140
tert-butyl 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 58522023
2-[1-[2-(carboxymethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetic acid
CID 176819783

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid?
The IUPAC name of 2-[6-(1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid (CID 21075901) is 2-[6-(1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[6-(1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid?
The canonical SMILES for 2-[6-(1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid is O=C(O)COc1ccc2cc(-c3cc4ccccc4s3)ccc2c1Br.
What is the InChIKey of 2-[6-(1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid?
The InChIKey is AACKZHPENDSBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrO3S/c21-20-15-7-5-14(18-10-13-3-1-2-4-17(13)25-18)9-12(15)6-8-16(20)24-11-19(22)23/h1-10H,11H2,(H,22,23).
What are the key properties of 2-[6-(1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid?
2-[6-(1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid has a molecular weight of 413.29 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid is sourced from PubChem (CID 21075901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).