ethyl 2-[1-bromo-6-(3-pentanoyl-1-benzothiophen-2-yl)naphthalen-2-yl]oxyacetate

C27H25BrO4S — CID 69411771

IUPACethyl 2-[1-bromo-6-(3-pentanoyl-1-benzothiophen-2-yl)naphthalen-2-yl]oxyacetate
SMILESCCCCC(=O)c1c(-c2ccc3c(Br)c(OCC(=O)OCC)ccc3c2)sc2ccccc12
InChIInChI=1S/C27H25BrO4S/c1-3-5-9-21(29)25-20-8-6-7-10-23(20)33-27(25)18-11-13-19-17(15-18)12-14-22(26(19)28)32-16-24(30)31-4-2/h6-8,10-15H,3-5,9,16H2,1-2H3
InChIKeySMPYWMBVZLYFHA-UHFFFAOYSA-N
MW525.46 g/mol
LogP7.80
Rot. Bonds9

About ethyl 2-[1-bromo-6-(3-pentanoyl-1-benzothiophen-2-yl)naphthalen-2-yl]oxyacetate

ethyl 2-[1-bromo-6-(3-pentanoyl-1-benzothiophen-2-yl)naphthalen-2-yl]oxyacetate (PubChem CID 69411771) has the molecular formula C27H25BrO4S and a molecular weight of 525.46 g/mol. Its IUPAC name is ethyl 2-[1-bromo-6-(3-pentanoyl-1-benzothiophen-2-yl)naphthalen-2-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[1-bromo-6-(3-pentanoyl-1-benzothiophen-2-yl)naphthalen-2-yl]oxyacetate
PubChem CID69411771
Molecular FormulaC27H25BrO4S
Molecular Weight525.46 g/mol
Exact Mass524.07
IUPAC Nameethyl 2-[1-bromo-6-(3-pentanoyl-1-benzothiophen-2-yl)naphthalen-2-yl]oxyacetate
SMILESCCCCC(=O)c1c(-c2ccc3c(Br)c(OCC(=O)OCC)ccc3c2)sc2ccccc12
InChIInChI=1S/C27H25BrO4S/c1-3-5-9-21(29)25-20-8-6-7-10-23(20)33-27(25)18-11-13-19-17(15-18)12-14-22(26(19)28)32-16-24(30)31-4-2/h6-8,10-15H,3-5,9,16H2,1-2H3
InChIKeySMPYWMBVZLYFHA-UHFFFAOYSA-N
XLogP7.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.46
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetate
CID 69410857
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-[6-(1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid
CID 21075901
2-[1-bromo-6-(3-pentyl-1H-indol-2-yl)naphthalen-2-yl]oxyacetic acid
CID 22327349
methyl 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 4779140
ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxyphenoxy]acetate
CID 126198202
[2-(methylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 40627603
tert-butyl 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 58522023
4-chloro-1-(2-methyl-1-benzothiophen-3-yl)butan-1-one
CID 10354887
N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]pentanamide
CID 4925812
[amino-(4-methylphenyl)methylidene]-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxyazanium
CID 2216115
1-(3-bromo-1-benzothiophen-2-yl)hexan-1-one
CID 134263925

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-bromo-6-(3-pentanoyl-1-benzothiophen-2-yl)naphthalen-2-yl]oxyacetate?
The IUPAC name of ethyl 2-[1-bromo-6-(3-pentanoyl-1-benzothiophen-2-yl)naphthalen-2-yl]oxyacetate (CID 69411771) is ethyl 2-[1-bromo-6-(3-pentanoyl-1-benzothiophen-2-yl)naphthalen-2-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[1-bromo-6-(3-pentanoyl-1-benzothiophen-2-yl)naphthalen-2-yl]oxyacetate?
The canonical SMILES for ethyl 2-[1-bromo-6-(3-pentanoyl-1-benzothiophen-2-yl)naphthalen-2-yl]oxyacetate is CCCCC(=O)c1c(-c2ccc3c(Br)c(OCC(=O)OCC)ccc3c2)sc2ccccc12.
What is the InChIKey of ethyl 2-[1-bromo-6-(3-pentanoyl-1-benzothiophen-2-yl)naphthalen-2-yl]oxyacetate?
The InChIKey is SMPYWMBVZLYFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrO4S/c1-3-5-9-21(29)25-20-8-6-7-10-23(20)33-27(25)18-11-13-19-17(15-18)12-14-22(26(19)28)32-16-24(30)31-4-2/h6-8,10-15H,3-5,9,16H2,1-2H3.
What are the key properties of ethyl 2-[1-bromo-6-(3-pentanoyl-1-benzothiophen-2-yl)naphthalen-2-yl]oxyacetate?
ethyl 2-[1-bromo-6-(3-pentanoyl-1-benzothiophen-2-yl)naphthalen-2-yl]oxyacetate has a molecular weight of 525.46 g/mol, XLogP of 7.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-bromo-6-(3-pentanoyl-1-benzothiophen-2-yl)naphthalen-2-yl]oxyacetate is sourced from PubChem (CID 69411771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).