methyl 2-[[3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoyl]amino]benzoate

C25H24N2O4S — CID 2233799

IUPACmethyl 2-[[3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cccc(NC(=O)CSCc2ccccc2)c1C
InChIInChI=1S/C25H24N2O4S/c1-17-19(24(29)27-22-13-7-6-11-20(22)25(30)31-2)12-8-14-21(17)26-23(28)16-32-15-18-9-4-3-5-10-18/h3-14H,15-16H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyJVYJJXMRYRNBNK-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.91
Rot. Bonds8

About methyl 2-[[3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoyl]amino]benzoate

methyl 2-[[3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoyl]amino]benzoate (PubChem CID 2233799) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is methyl 2-[[3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoyl]amino]benzoate
PubChem CID2233799
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Namemethyl 2-[[3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cccc(NC(=O)CSCc2ccccc2)c1C
InChIInChI=1S/C25H24N2O4S/c1-17-19(24(29)27-22-13-7-6-11-20(22)25(30)31-2)12-8-14-21(17)26-23(28)16-32-15-18-9-4-3-5-10-18/h3-14H,15-16H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyJVYJJXMRYRNBNK-UHFFFAOYSA-N
XLogP4.91
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoyl]amino]benzoate with MolForge

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Related Compounds

2-({3-[(2-Methylbenzoyl)amino]benzoyl}amino)benzoic acid
CID 2194279
Methyl 2-(3-phenylpropanoylamino)benzoate
CID 903133
Methyl 2-((2,3-dimethylphenyl)amino)benzoate
CID 71040
Methyl 3-{[(benzylsulfanyl)acetyl]amino}benzoate
CID 685912
2-({[(4-Methylbenzyl)sulfanyl]acetyl}amino)benzoic acid
CID 976396
2-Methyl-3-[({2-[(phenylcarbonyl)amino]phenyl}carbonyl)amino]benzoic acid
CID 1370499
2-({2-[2,5-Di(methoxycarbonyl)anilino]-2-oxoethyl}thio)acetic acid
CID 2732856
2-[(2-{[4-(Methoxycarbonyl)-2,5-dihydro-3-thiophenyl]amino}anilino)carbonyl]benzoic acid
CID 2811691
Methyl 2-{[3-(isobutyrylamino)benzoyl]amino}benzoate
CID 890938
2-{[3-({[(4-Chlorobenzyl)thio]acetyl}amino)benzoyl]amino}benzoic acid
CID 1230936
2-[(3-{[(Benzylthio)acetyl]amino}benzoyl)amino]benzoic acid
CID 1254297
Ethyl 2-((2-((methylsulphonyl)amino)benzoyl)amino)benzoate
CID 1266830

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoyl]amino]benzoate (CID 2233799) is methyl 2-[[3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cccc(NC(=O)CSCc2ccccc2)c1C.
What is the InChIKey of methyl 2-[[3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoyl]amino]benzoate?
The InChIKey is JVYJJXMRYRNBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-17-19(24(29)27-22-13-7-6-11-20(22)25(30)31-2)12-8-14-21(17)26-23(28)16-32-15-18-9-4-3-5-10-18/h3-14H,15-16H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of methyl 2-[[3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoyl]amino]benzoate?
methyl 2-[[3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoyl]amino]benzoate has a molecular weight of 448.54 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(2-benzylsulfanylacetyl)amino]-2-methylbenzoyl]amino]benzoate is sourced from PubChem (CID 2233799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).