ethyl 2-(5-bromo-3-ethylsulfinyl-1-benzofuran-2-yl)acetate

C14H15BrO4S — CID 90755134

IUPACethyl 2-(5-bromo-3-ethylsulfinyl-1-benzofuran-2-yl)acetate
SMILESCCOC(=O)Cc1oc2ccc(Br)cc2c1S(=O)CC
InChIInChI=1S/C14H15BrO4S/c1-3-18-13(16)8-12-14(20(17)4-2)10-7-9(15)5-6-11(10)19-12/h5-7H,3-4,8H2,1-2H3
InChIKeyMBHJMCKNQVZTQX-UHFFFAOYSA-N
MW359.24 g/mol
LogP3.43
Rot. Bonds5

About ethyl 2-(5-bromo-3-ethylsulfinyl-1-benzofuran-2-yl)acetate

ethyl 2-(5-bromo-3-ethylsulfinyl-1-benzofuran-2-yl)acetate (PubChem CID 90755134) has the molecular formula C14H15BrO4S and a molecular weight of 359.24 g/mol. Its IUPAC name is ethyl 2-(5-bromo-3-ethylsulfinyl-1-benzofuran-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-3-ethylsulfinyl-1-benzofuran-2-yl)acetate
PubChem CID90755134
Molecular FormulaC14H15BrO4S
Molecular Weight359.24 g/mol
Exact Mass357.99
IUPAC Nameethyl 2-(5-bromo-3-ethylsulfinyl-1-benzofuran-2-yl)acetate
SMILESCCOC(=O)Cc1oc2ccc(Br)cc2c1S(=O)CC
InChIInChI=1S/C14H15BrO4S/c1-3-18-13(16)8-12-14(20(17)4-2)10-7-9(15)5-6-11(10)19-12/h5-7H,3-4,8H2,1-2H3
InChIKeyMBHJMCKNQVZTQX-UHFFFAOYSA-N
XLogP3.43
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3-[(R)-ethylsulfinyl]-5-methyl-1-benzofuran-2-yl]acetate
CID 139076357
ethyl 2-(5-iodo-3-methylsulfinyl-1-benzofuran-2-yl)acetate
CID 91427944
2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid
CID 91064365
butyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate
CID 90818892
propyl 2-[5-chloro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate
CID 139076122
1-(5-bromo-3-methyl-1-benzofuran-2-yl)propan-2-one
CID 82264330
ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate
CID 123486915
ethyl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate
CID 156620506
ethyl 2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetate
CID 78901773
ethyl 2-(2-amino-5-bromophenyl)acetate
CID 170997063
1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chloropropan-2-one
CID 82264333
ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate
CID 757717

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-3-ethylsulfinyl-1-benzofuran-2-yl)acetate?
The IUPAC name of ethyl 2-(5-bromo-3-ethylsulfinyl-1-benzofuran-2-yl)acetate (CID 90755134) is ethyl 2-(5-bromo-3-ethylsulfinyl-1-benzofuran-2-yl)acetate.
What is the SMILES notation for ethyl 2-(5-bromo-3-ethylsulfinyl-1-benzofuran-2-yl)acetate?
The canonical SMILES for ethyl 2-(5-bromo-3-ethylsulfinyl-1-benzofuran-2-yl)acetate is CCOC(=O)Cc1oc2ccc(Br)cc2c1S(=O)CC.
What is the InChIKey of ethyl 2-(5-bromo-3-ethylsulfinyl-1-benzofuran-2-yl)acetate?
The InChIKey is MBHJMCKNQVZTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO4S/c1-3-18-13(16)8-12-14(20(17)4-2)10-7-9(15)5-6-11(10)19-12/h5-7H,3-4,8H2,1-2H3.
What are the key properties of ethyl 2-(5-bromo-3-ethylsulfinyl-1-benzofuran-2-yl)acetate?
ethyl 2-(5-bromo-3-ethylsulfinyl-1-benzofuran-2-yl)acetate has a molecular weight of 359.24 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-3-ethylsulfinyl-1-benzofuran-2-yl)acetate is sourced from PubChem (CID 90755134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).