methyl 2-[2-[(2,4-dibromophenyl)carbamoyl]phenyl]sulfanylpropanoate

C17H15Br2NO3S — CID 60529613

IUPACmethyl 2-[2-[(2,4-dibromophenyl)carbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)Nc1ccc(Br)cc1Br
InChIInChI=1S/C17H15Br2NO3S/c1-10(17(22)23-2)24-15-6-4-3-5-12(15)16(21)20-14-8-7-11(18)9-13(14)19/h3-10H,1-2H3,(H,20,21)
InChIKeyJSBSFRFPBWYCMV-UHFFFAOYSA-N
MW473.19 g/mol
LogP5.12
Rot. Bonds5

About methyl 2-[2-[(2,4-dibromophenyl)carbamoyl]phenyl]sulfanylpropanoate

methyl 2-[2-[(2,4-dibromophenyl)carbamoyl]phenyl]sulfanylpropanoate (PubChem CID 60529613) has the molecular formula C17H15Br2NO3S and a molecular weight of 473.19 g/mol. Its IUPAC name is methyl 2-[2-[(2,4-dibromophenyl)carbamoyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-[(2,4-dibromophenyl)carbamoyl]phenyl]sulfanylpropanoate
PubChem CID60529613
Molecular FormulaC17H15Br2NO3S
Molecular Weight473.19 g/mol
Exact Mass470.91
IUPAC Namemethyl 2-[2-[(2,4-dibromophenyl)carbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)Nc1ccc(Br)cc1Br
InChIInChI=1S/C17H15Br2NO3S/c1-10(17(22)23-2)24-15-6-4-3-5-12(15)16(21)20-14-8-7-11(18)9-13(14)19/h3-10H,1-2H3,(H,20,21)
InChIKeyJSBSFRFPBWYCMV-UHFFFAOYSA-N
XLogP5.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.19
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[2-[(4-methoxyphenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 94033049
methyl 2-[2-(prop-2-ynylcarbamoyl)phenyl]sulfanylpropanoate
CID 60528568
N-(2,4-dibromophenyl)-2-ethoxybenzamide
CID 3649234
methyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689558
methyl 2-[2-[(3-ethynylphenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 60531523
methyl 2-[2-[(4-chloro-3-fluorophenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 55881305
methyl 5-bromo-2-[(2-bromobenzoyl)amino]benzoate
CID 19168688
N-(4-bromo-2-ethylphenyl)-2-methylsulfanylbenzamide
CID 81035804
N-(2,4-dibromophenyl)-2,3-difluorobenzamide
CID 55099912
N-(4-bromo-2-methylphenyl)-2-ethylsulfanylbenzamide
CID 4631177
methyl 2-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]sulfanylpropanoate
CID 55882632
2-[2-[(4,5-dimethoxy-2-methylphenyl)carbamoyl]phenyl]sulfanylpropanoic acid
CID 119179402

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2,4-dibromophenyl)carbamoyl]phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[2-[(2,4-dibromophenyl)carbamoyl]phenyl]sulfanylpropanoate (CID 60529613) is methyl 2-[2-[(2,4-dibromophenyl)carbamoyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[2-[(2,4-dibromophenyl)carbamoyl]phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[2-[(2,4-dibromophenyl)carbamoyl]phenyl]sulfanylpropanoate is COC(=O)C(C)Sc1ccccc1C(=O)Nc1ccc(Br)cc1Br.
What is the InChIKey of methyl 2-[2-[(2,4-dibromophenyl)carbamoyl]phenyl]sulfanylpropanoate?
The InChIKey is JSBSFRFPBWYCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Br2NO3S/c1-10(17(22)23-2)24-15-6-4-3-5-12(15)16(21)20-14-8-7-11(18)9-13(14)19/h3-10H,1-2H3,(H,20,21).
What are the key properties of methyl 2-[2-[(2,4-dibromophenyl)carbamoyl]phenyl]sulfanylpropanoate?
methyl 2-[2-[(2,4-dibromophenyl)carbamoyl]phenyl]sulfanylpropanoate has a molecular weight of 473.19 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2,4-dibromophenyl)carbamoyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 60529613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).