ethyl 4-[[2-[4-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate

C25H24N2O4S — CID 22782234

IUPACethyl 4-[[2-[4-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)c3ccccc3C)cc2)cc1
InChIInChI=1S/C25H24N2O4S/c1-3-31-25(30)18-8-10-19(11-9-18)26-23(28)16-32-21-14-12-20(13-15-21)27-24(29)22-7-5-4-6-17(22)2/h4-15H,3,16H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyCLGAWUQMZJFFKE-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.15
Rot. Bonds8

About ethyl 4-[[2-[4-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate

ethyl 4-[[2-[4-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate (PubChem CID 22782234) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is ethyl 4-[[2-[4-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
PubChem CID22782234
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Nameethyl 4-[[2-[4-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)c3ccccc3C)cc2)cc1
InChIInChI=1S/C25H24N2O4S/c1-3-31-25(30)18-8-10-19(11-9-18)26-23(28)16-32-21-14-12-20(13-15-21)27-24(29)22-7-5-4-6-17(22)2/h4-15H,3,16H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyCLGAWUQMZJFFKE-UHFFFAOYSA-N
XLogP5.15
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-[4-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785292
N-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 22777041
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545
N-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 22775717
ethyl 4-[[2-[4-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 22782235
ethyl 4-[[2-(2-methylphenyl)sulfanylacetyl]amino]benzoate
CID 5011495
ethyl 4-[[2-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 23095935
N-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 22780504
ethyl 4-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate
CID 19630791
N-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 22775724
ethyl 4-[(2-hydroxybenzoyl)amino]benzoate
CID 5274015
propyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2289705

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[4-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate (CID 22782234) is ethyl 4-[[2-[4-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[4-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[4-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)c3ccccc3C)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-[4-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate?
The InChIKey is CLGAWUQMZJFFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-3-31-25(30)18-8-10-19(11-9-18)26-23(28)16-32-21-14-12-20(13-15-21)27-24(29)22-7-5-4-6-17(22)2/h4-15H,3,16H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of ethyl 4-[[2-[4-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-[4-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate has a molecular weight of 448.54 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 22782234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).