2-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]benzoic acid

C18H19NO3S — CID 9326313

IUPAC2-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]benzoic acid
SMILESCc1cccc(CSCC(=O)Nc2cccc(C(=O)O)c2C)c1
InChIInChI=1S/C18H19NO3S/c1-12-5-3-6-14(9-12)10-23-11-17(20)19-16-8-4-7-15(13(16)2)18(21)22/h3-9H,10-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyGRYNGIFQEVBFEW-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.87
Rot. Bonds6

About 2-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]benzoic acid

2-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]benzoic acid (PubChem CID 9326313) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]benzoic acid
PubChem CID9326313
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name2-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]benzoic acid
SMILESCc1cccc(CSCC(=O)Nc2cccc(C(=O)O)c2C)c1
InChIInChI=1S/C18H19NO3S/c1-12-5-3-6-14(9-12)10-23-11-17(20)19-16-8-4-7-15(13(16)2)18(21)22/h3-9H,10-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyGRYNGIFQEVBFEW-UHFFFAOYSA-N
XLogP3.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 18081104
N-(2-ethylphenyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 8839292
3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzamide
CID 34568225
N-(2,4-dichlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 26589848
3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid
CID 62231492
2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid
CID 62769683
2-[(3-methylphenyl)methylsulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 7914800
2-[(3-methylphenyl)methylsulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 47289669
N-(3-chloro-2-methylphenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 17309878
3-[(2-bromoacetyl)amino]-2-methylbenzoic acid
CID 63679679
2-[(3-methylphenyl)methylsulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 18081156
N-[2-(4-methoxyphenoxy)-3-pyridinyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 55661370

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]benzoic acid (CID 9326313) is 2-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]benzoic acid is Cc1cccc(CSCC(=O)Nc2cccc(C(=O)O)c2C)c1.
What is the InChIKey of 2-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]benzoic acid?
The InChIKey is GRYNGIFQEVBFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-12-5-3-6-14(9-12)10-23-11-17(20)19-16-8-4-7-15(13(16)2)18(21)22/h3-9H,10-11H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]benzoic acid?
2-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]benzoic acid has a molecular weight of 329.42 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 9326313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).