dimethyl 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate

C19H18BrNO5S — CID 2234665

IUPACdimethyl 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CSCc2ccc(Br)cc2)c1
InChIInChI=1S/C19H18BrNO5S/c1-25-18(23)13-5-8-15(19(24)26-2)16(9-13)21-17(22)11-27-10-12-3-6-14(20)7-4-12/h3-9H,10-11H2,1-2H3,(H,21,22)
InChIKeyIUYGKYJUKMVJCK-UHFFFAOYSA-N
MW452.33 g/mol
LogP3.89
Rot. Bonds7

About dimethyl 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 2234665) has the molecular formula C19H18BrNO5S and a molecular weight of 452.33 g/mol. Its IUPAC name is dimethyl 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID2234665
Molecular FormulaC19H18BrNO5S
Molecular Weight452.33 g/mol
Exact Mass451.01
IUPAC Namedimethyl 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CSCc2ccc(Br)cc2)c1
InChIInChI=1S/C19H18BrNO5S/c1-25-18(23)13-5-8-15(19(24)26-2)16(9-13)21-17(22)11-27-10-12-3-6-14(20)7-4-12/h3-9H,10-11H2,1-2H3,(H,21,22)
InChIKeyIUYGKYJUKMVJCK-UHFFFAOYSA-N
XLogP3.89
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 3-{[(benzylsulfanyl)acetyl]amino}benzoate
CID 685912
2-({2-[2,5-Di(methoxycarbonyl)anilino]-2-oxoethyl}thio)acetic acid
CID 2732856
Methyl 2-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate
CID 4293405
2-[[1-Oxo-2-(phenylthio)ethyl]amino]benzoic acid methyl ester
CID 2272355
Dimethyl 2-[(2-thiophen-2-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 821004
Methyl 2-{[({2-[(4-fluorophenyl)amino]-2-oxoethyl}thio)acetyl]amino}benzoate
CID 1178186
Dimethyl 2-{[(benzylsulfonyl)acetyl]amino}terephthalate
CID 1292108
Dimethyl 2-({[(2-bromobenzyl)thio]acetyl}amino)terephthalate
CID 1295225
Methyl 2-[(3-{[(benzylthio)acetyl]amino}-2-methylbenzoyl)amino]benzoate
CID 2233799
Methyl 4-{[(2-anilino-2-oxoethyl)thio]methyl}benzoate
CID 734342
Dimethyl 2-[(2-ethylbutanoyl)amino]terephthalate
CID 887648
Methyl 2-{[3-(4-bromophenyl)acryloyl]amino}benzoate
CID 1222917

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (CID 2234665) is dimethyl 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSCc2ccc(Br)cc2)c1.
What is the InChIKey of dimethyl 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is IUYGKYJUKMVJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO5S/c1-25-18(23)13-5-8-15(19(24)26-2)16(9-13)21-17(22)11-27-10-12-3-6-14(20)7-4-12/h3-9H,10-11H2,1-2H3,(H,21,22).
What are the key properties of dimethyl 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 452.33 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 2234665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).