[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate

C17H16BrNO4S — CID 7647849

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cccc(SC)c2)cc1Br
InChIInChI=1S/C17H16BrNO4S/c1-22-15-7-6-11(8-14(15)18)17(21)23-10-16(20)19-12-4-3-5-13(9-12)24-2/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyAUPVBNUONKRURI-UHFFFAOYSA-N
MW410.29 g/mol
LogP3.98
Rot. Bonds6

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate (PubChem CID 7647849) has the molecular formula C17H16BrNO4S and a molecular weight of 410.29 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
PubChem CID7647849
Molecular FormulaC17H16BrNO4S
Molecular Weight410.29 g/mol
Exact Mass409.00
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cccc(SC)c2)cc1Br
InChIInChI=1S/C17H16BrNO4S/c1-22-15-7-6-11(8-14(15)18)17(21)23-10-16(20)19-12-4-3-5-13(9-12)24-2/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyAUPVBNUONKRURI-UHFFFAOYSA-N
XLogP3.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate
CID 2684929
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2684982
[2-(3-bromoanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991384
[2-(4-tert-butylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 7647754
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2685582
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8876083
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891258
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7210510
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-phenoxybenzoate
CID 16521998
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate
CID 26991748
[2-(3-methylanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53269959
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-(3-methylsulfanylphenyl)acetamide
CID 112797144

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate (CID 7647849) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2cccc(SC)c2)cc1Br.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate?
The InChIKey is AUPVBNUONKRURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO4S/c1-22-15-7-6-11(8-14(15)18)17(21)23-10-16(20)19-12-4-3-5-13(9-12)24-2/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate has a molecular weight of 410.29 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate is sourced from PubChem (CID 7647849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).