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

C19H18BrNO5S — CID 1295225

IUPACdimethyl 2-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CSCc2ccccc2Br)c1
InChIInChI=1S/C19H18BrNO5S/c1-25-18(23)12-7-8-14(19(24)26-2)16(9-12)21-17(22)11-27-10-13-5-3-4-6-15(13)20/h3-9H,10-11H2,1-2H3,(H,21,22)
InChIKeyIMYMMJAHPHFFNY-UHFFFAOYSA-N
MW452.33 g/mol
LogP3.89
Rot. Bonds7

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

dimethyl 2-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 1295225) has the molecular formula C19H18BrNO5S and a molecular weight of 452.33 g/mol. Its IUPAC name is dimethyl 2-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID1295225
Molecular FormulaC19H18BrNO5S
Molecular Weight452.33 g/mol
Exact Mass451.01
IUPAC Namedimethyl 2-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CSCc2ccccc2Br)c1
InChIInChI=1S/C19H18BrNO5S/c1-25-18(23)12-7-8-14(19(24)26-2)16(9-12)21-17(22)11-27-10-13-5-3-4-6-15(13)20/h3-9H,10-11H2,1-2H3,(H,21,22)
InChIKeyIMYMMJAHPHFFNY-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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (CID 1295225) is dimethyl 2-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSCc2ccccc2Br)c1.
What is the InChIKey of dimethyl 2-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is IMYMMJAHPHFFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO5S/c1-25-18(23)12-7-8-14(19(24)26-2)16(9-12)21-17(22)11-27-10-13-5-3-4-6-15(13)20/h3-9H,10-11H2,1-2H3,(H,21,22).
What are the key properties of dimethyl 2-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[(2-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-[(2-bromophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 1295225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).