ethyl 4-[[2-(2-methylphenyl)sulfanylacetyl]amino]benzoate

C18H19NO3S — CID 5011495

IUPACethyl 4-[[2-(2-methylphenyl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2ccccc2C)cc1
InChIInChI=1S/C18H19NO3S/c1-3-22-18(21)14-8-10-15(11-9-14)19-17(20)12-23-16-7-5-4-6-13(16)2/h4-11H,3,12H2,1-2H3,(H,19,20)
InChIKeyPFZOZHPKLNXHCD-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.90
Rot. Bonds6

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

ethyl 4-[[2-(2-methylphenyl)sulfanylacetyl]amino]benzoate (PubChem CID 5011495) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is ethyl 4-[[2-(2-methylphenyl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-methylphenyl)sulfanylacetyl]amino]benzoate
PubChem CID5011495
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Nameethyl 4-[[2-(2-methylphenyl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2ccccc2C)cc1
InChIInChI=1S/C18H19NO3S/c1-3-22-18(21)14-8-10-15(11-9-14)19-17(20)12-23-16-7-5-4-6-13(16)2/h4-11H,3,12H2,1-2H3,(H,19,20)
InChIKeyPFZOZHPKLNXHCD-UHFFFAOYSA-N
XLogP3.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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

Analyze ethyl 4-[[2-(2-methylphenyl)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

ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545
ethyl 4-[[2-[4-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 22782234
ethyl 4-[[2-(1-ethylindol-3-yl)sulfanylacetyl]amino]benzoate
CID 3420060
N-(4-fluorophenyl)-2-(2-methylphenyl)sulfanylacetamide
CID 5051825
2-(2-methylphenyl)sulfanyl-N-pyridin-4-ylacetamide
CID 4215609
ethyl 4-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2665598
2-[[4-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785292
ethyl 4-[[2-(4-methylquinazolin-2-yl)sulfanylacetyl]amino]benzoate
CID 3312624
propyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2289705
ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954393
N-[4-(diethylsulfamoyl)phenyl]-2-(2-methylphenyl)sulfanylacetamide
CID 9415957
N-(3-iodo-4-methylphenyl)-2-(2-methylphenyl)sulfanylacetamide
CID 7925479

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-methylphenyl)sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(2-methylphenyl)sulfanylacetyl]amino]benzoate (CID 5011495) is ethyl 4-[[2-(2-methylphenyl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(2-methylphenyl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(2-methylphenyl)sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2ccccc2C)cc1.
What is the InChIKey of ethyl 4-[[2-(2-methylphenyl)sulfanylacetyl]amino]benzoate?
The InChIKey is PFZOZHPKLNXHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-3-22-18(21)14-8-10-15(11-9-14)19-17(20)12-23-16-7-5-4-6-13(16)2/h4-11H,3,12H2,1-2H3,(H,19,20).
What are the key properties of ethyl 4-[[2-(2-methylphenyl)sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-(2-methylphenyl)sulfanylacetyl]amino]benzoate has a molecular weight of 329.42 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2-methylphenyl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 5011495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).