methyl 2-[[2-[4-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate

C30H26N2O5S — CID 21167980

IUPACmethyl 2-[[2-[4-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(Sc1ccc(NC(=O)c2cccc(OC)c2)cc1)c1ccccc1
InChIInChI=1S/C30H26N2O5S/c1-36-23-12-8-11-21(19-23)28(33)31-22-15-17-24(18-16-22)38-27(20-9-4-3-5-10-20)29(34)32-26-14-7-6-13-25(26)30(35)37-2/h3-19,27H,1-2H3,(H,31,33)(H,32,34)
InChIKeyKHKVFXNRNGCESX-UHFFFAOYSA-N
MW526.61 g/mol
LogP6.21
Rot. Bonds9

About methyl 2-[[2-[4-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate

methyl 2-[[2-[4-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (PubChem CID 21167980) has the molecular formula C30H26N2O5S and a molecular weight of 526.61 g/mol. Its IUPAC name is methyl 2-[[2-[4-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
PubChem CID21167980
Molecular FormulaC30H26N2O5S
Molecular Weight526.61 g/mol
Exact Mass526.16
IUPAC Namemethyl 2-[[2-[4-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(Sc1ccc(NC(=O)c2cccc(OC)c2)cc1)c1ccccc1
InChIInChI=1S/C30H26N2O5S/c1-36-23-12-8-11-21(19-23)28(33)31-22-15-17-24(18-16-22)38-27(20-9-4-3-5-10-20)29(34)32-26-14-7-6-13-25(26)30(35)37-2/h3-19,27H,1-2H3,(H,31,33)(H,32,34)
InChIKeyKHKVFXNRNGCESX-UHFFFAOYSA-N
XLogP6.21
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[4-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]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

methyl 2-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 21169046
N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21169445
2-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
CID 18903515
N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21168814
N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21168810
3-methoxy-N-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23099099
3-methoxy-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 21168732
3-chloro-N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21168508
2-[2-[4-[(3-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzamide
CID 22782366
N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903454
N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903460
N-[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 23099724

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[4-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (CID 21167980) is methyl 2-[[2-[4-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[4-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[4-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C(Sc1ccc(NC(=O)c2cccc(OC)c2)cc1)c1ccccc1.
What is the InChIKey of methyl 2-[[2-[4-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
The InChIKey is KHKVFXNRNGCESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O5S/c1-36-23-12-8-11-21(19-23)28(33)31-22-15-17-24(18-16-22)38-27(20-9-4-3-5-10-20)29(34)32-26-14-7-6-13-25(26)30(35)37-2/h3-19,27H,1-2H3,(H,31,33)(H,32,34).
What are the key properties of methyl 2-[[2-[4-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
methyl 2-[[2-[4-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate has a molecular weight of 526.61 g/mol, XLogP of 6.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is sourced from PubChem (CID 21167980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).