methyl 4-methyl-3-(2-phenylsulfanylpropanoylamino)benzoate

C18H19NO3S — CID 2914876

IUPACmethyl 4-methyl-3-(2-phenylsulfanylpropanoylamino)benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C(C)Sc2ccccc2)c1
InChIInChI=1S/C18H19NO3S/c1-12-9-10-14(18(21)22-3)11-16(12)19-17(20)13(2)23-15-7-5-4-6-8-15/h4-11,13H,1-3H3,(H,19,20)
InChIKeyFCTGQLXRYKYFPD-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.90
Rot. Bonds5

About methyl 4-methyl-3-(2-phenylsulfanylpropanoylamino)benzoate

methyl 4-methyl-3-(2-phenylsulfanylpropanoylamino)benzoate (PubChem CID 2914876) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is methyl 4-methyl-3-(2-phenylsulfanylpropanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-(2-phenylsulfanylpropanoylamino)benzoate
PubChem CID2914876
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Namemethyl 4-methyl-3-(2-phenylsulfanylpropanoylamino)benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C(C)Sc2ccccc2)c1
InChIInChI=1S/C18H19NO3S/c1-12-9-10-14(18(21)22-3)11-16(12)19-17(20)13(2)23-15-7-5-4-6-8-15/h4-11,13H,1-3H3,(H,19,20)
InChIKeyFCTGQLXRYKYFPD-UHFFFAOYSA-N
XLogP3.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-(2-phenylsulfanylpropanoylamino)benzoate?
The IUPAC name of methyl 4-methyl-3-(2-phenylsulfanylpropanoylamino)benzoate (CID 2914876) is methyl 4-methyl-3-(2-phenylsulfanylpropanoylamino)benzoate.
What is the SMILES notation for methyl 4-methyl-3-(2-phenylsulfanylpropanoylamino)benzoate?
The canonical SMILES for methyl 4-methyl-3-(2-phenylsulfanylpropanoylamino)benzoate is COC(=O)c1ccc(C)c(NC(=O)C(C)Sc2ccccc2)c1.
What is the InChIKey of methyl 4-methyl-3-(2-phenylsulfanylpropanoylamino)benzoate?
The InChIKey is FCTGQLXRYKYFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-12-9-10-14(18(21)22-3)11-16(12)19-17(20)13(2)23-15-7-5-4-6-8-15/h4-11,13H,1-3H3,(H,19,20).
What are the key properties of methyl 4-methyl-3-(2-phenylsulfanylpropanoylamino)benzoate?
methyl 4-methyl-3-(2-phenylsulfanylpropanoylamino)benzoate has a molecular weight of 329.42 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-(2-phenylsulfanylpropanoylamino)benzoate is sourced from PubChem (CID 2914876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).