methyl 4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate

C18H19NO3S — CID 970291

IUPACmethyl 4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSCc2ccc(C)cc2)cc1
InChIInChI=1S/C18H19NO3S/c1-13-3-5-14(6-4-13)11-23-12-17(20)19-16-9-7-15(8-10-16)18(21)22-2/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyGIEYGYYGFOFQOJ-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.65
Rot. Bonds6

About methyl 4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate (PubChem CID 970291) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is methyl 4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate
PubChem CID970291
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Namemethyl 4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSCc2ccc(C)cc2)cc1
InChIInChI=1S/C18H19NO3S/c1-13-3-5-14(6-4-13)11-23-12-17(20)19-16-9-7-15(8-10-16)18(21)22-2/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyGIEYGYYGFOFQOJ-UHFFFAOYSA-N
XLogP3.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate (CID 970291) is methyl 4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSCc2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate?
The InChIKey is GIEYGYYGFOFQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-13-3-5-14(6-4-13)11-23-12-17(20)19-16-9-7-15(8-10-16)18(21)22-2/h3-10H,11-12H2,1-2H3,(H,19,20).
What are the key properties of methyl 4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate has a molecular weight of 329.42 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 970291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).