methyl 3-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate

C18H18BrNO3S — CID 2968046

IUPACmethyl 3-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CSCc2ccc(Br)cc2)c1
InChIInChI=1S/C18H18BrNO3S/c1-12-3-6-14(18(22)23-2)9-16(12)20-17(21)11-24-10-13-4-7-15(19)8-5-13/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyZMCKZCWXZQPGQW-UHFFFAOYSA-N
MW408.32 g/mol
LogP4.42
Rot. Bonds6

About methyl 3-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate

methyl 3-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate (PubChem CID 2968046) has the molecular formula C18H18BrNO3S and a molecular weight of 408.32 g/mol. Its IUPAC name is methyl 3-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate
PubChem CID2968046
Molecular FormulaC18H18BrNO3S
Molecular Weight408.32 g/mol
Exact Mass407.02
IUPAC Namemethyl 3-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CSCc2ccc(Br)cc2)c1
InChIInChI=1S/C18H18BrNO3S/c1-12-3-6-14(18(22)23-2)9-16(12)20-17(21)11-24-10-13-4-7-15(19)8-5-13/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyZMCKZCWXZQPGQW-UHFFFAOYSA-N
XLogP4.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

methyl 3-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate
CID 31542477
N-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 8712604
methyl 4-chloro-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 92681215
2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1248119
methyl 3-[[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylbenzoate
CID 32701380
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 846748
2-benzylsulfanyl-N-(4-bromo-2-methylphenyl)acetamide
CID 4105609
methyl 3-[(2-cyclopentylsulfanylacetyl)amino]-4-methylbenzoate
CID 7395646
methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate
CID 100588652
2-[2-(5-bromo-2-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104569112
methyl 3-[(2-hydroxy-2-methylpropyl)amino]-4-methylbenzoate
CID 22287213
methyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate
CID 41498932

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate (CID 2968046) is methyl 3-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)CSCc2ccc(Br)cc2)c1.
What is the InChIKey of methyl 3-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate?
The InChIKey is ZMCKZCWXZQPGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3S/c1-12-3-6-14(18(22)23-2)9-16(12)20-17(21)11-24-10-13-4-7-15(19)8-5-13/h3-9H,10-11H2,1-2H3,(H,20,21).
What are the key properties of methyl 3-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate has a molecular weight of 408.32 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 2968046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).