methyl 3-methyl-4-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]benzoate

C22H21NO3S — CID 17360507

IUPACmethyl 3-methyl-4-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSCc2cccc3ccccc23)c(C)c1
InChIInChI=1S/C22H21NO3S/c1-15-12-17(22(25)26-2)10-11-20(15)23-21(24)14-27-13-18-8-5-7-16-6-3-4-9-19(16)18/h3-12H,13-14H2,1-2H3,(H,23,24)
InChIKeyKGVCVRZTQOIPFR-UHFFFAOYSA-N
MW379.48 g/mol
LogP4.81
Rot. Bonds6

About methyl 3-methyl-4-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]benzoate

methyl 3-methyl-4-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]benzoate (PubChem CID 17360507) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is methyl 3-methyl-4-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]benzoate
PubChem CID17360507
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Namemethyl 3-methyl-4-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSCc2cccc3ccccc23)c(C)c1
InChIInChI=1S/C22H21NO3S/c1-15-12-17(22(25)26-2)10-11-20(15)23-21(24)14-27-13-18-8-5-7-16-6-3-4-9-19(16)18/h3-12H,13-14H2,1-2H3,(H,23,24)
InChIKeyKGVCVRZTQOIPFR-UHFFFAOYSA-N
XLogP4.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dimethylphenyl)-2-(naphthalen-1-ylmethylsulfanyl)acetamide
CID 31087808
methyl 3-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate
CID 31542477
dimethyl 2-[(2-naphthalen-1-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 7314091
methyl 4-(3-aminopropanoylamino)-3-methylbenzoate
CID 43712706
N-[2-methyl-4-[3-methyl-4-[(2-naphthalen-1-ylacetyl)amino]phenyl]phenyl]-2-naphthalen-1-ylacetamide
CID 5046552
N-(2-hydroxy-4-nitrophenyl)-2-(naphthalen-1-ylmethylsulfanyl)acetamide
CID 17296537
methyl 4-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-methylbenzoate
CID 36934480
N-(2-bromo-4-nitrophenyl)-2-(naphthalen-1-ylmethylsulfanyl)acetamide
CID 134058100
methyl 4-(3-bromopropanoylamino)-3-methylbenzoate
CID 13400011
methyl 3-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate
CID 2968046
methyl 4-methyl-3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate
CID 7402766
4-hydroxy-N'-[2-(naphthalen-1-ylmethylsulfanyl)acetyl]benzohydrazide
CID 21108830

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]benzoate?
The IUPAC name of methyl 3-methyl-4-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]benzoate (CID 17360507) is methyl 3-methyl-4-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-methyl-4-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]benzoate?
The canonical SMILES for methyl 3-methyl-4-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSCc2cccc3ccccc23)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]benzoate?
The InChIKey is KGVCVRZTQOIPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-15-12-17(22(25)26-2)10-11-20(15)23-21(24)14-27-13-18-8-5-7-16-6-3-4-9-19(16)18/h3-12H,13-14H2,1-2H3,(H,23,24).
What are the key properties of methyl 3-methyl-4-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]benzoate?
methyl 3-methyl-4-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]benzoate has a molecular weight of 379.48 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]benzoate is sourced from PubChem (CID 17360507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).