ethyl 4-[[2-[[4-(2,3-dimethylphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C30H31N5O5S — CID 23880079

IUPACethyl 4-[[2-[[4-(2,3-dimethylphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccccc3)n2-c2cccc(C)c2C)cc1
InChIInChI=1S/C30H31N5O5S/c1-4-39-29(38)22-13-15-23(16-14-22)32-28(37)19-41-30-34-33-26(35(30)25-12-8-9-20(2)21(25)3)17-31-27(36)18-40-24-10-6-5-7-11-24/h5-16H,4,17-19H2,1-3H3,(H,31,36)(H,32,37)
InChIKeyMMCSEVPMRKPAEO-UHFFFAOYSA-N
MW573.68 g/mol
LogP4.49
Rot. Bonds12

About ethyl 4-[[2-[[4-(2,3-dimethylphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[4-(2,3-dimethylphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 23880079) has the molecular formula C30H31N5O5S and a molecular weight of 573.68 g/mol. Its IUPAC name is ethyl 4-[[2-[[4-(2,3-dimethylphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[4-(2,3-dimethylphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID23880079
Molecular FormulaC30H31N5O5S
Molecular Weight573.68 g/mol
Exact Mass573.20
IUPAC Nameethyl 4-[[2-[[4-(2,3-dimethylphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccccc3)n2-c2cccc(C)c2C)cc1
InChIInChI=1S/C30H31N5O5S/c1-4-39-29(38)22-13-15-23(16-14-22)32-28(37)19-41-30-34-33-26(35(30)25-12-8-9-20(2)21(25)3)17-31-27(36)18-40-24-10-6-5-7-11-24/h5-16H,4,17-19H2,1-3H3,(H,31,36)(H,32,37)
InChIKeyMMCSEVPMRKPAEO-UHFFFAOYSA-N
XLogP4.49
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.68
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[2-[[4-(2,3-dimethylphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[2-[[4-(2,3-dimethylphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4994496
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827314
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 23961746
ethyl 4-[[2-[[4-methyl-5-[4-[(2-phenoxyacetyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4211880
ethyl 4-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3140982
ethyl 4-[[2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23965684
ethyl 2-[[(2S)-2-[[4-(2,3-dimethylphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 98229740
ethyl 2-[[2-[[4-(2-methoxyphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4068405
ethyl 4-[[2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23877779
ethyl 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44913173
ethyl 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-[[(3,4,5-triethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44913138
diethyl 5-[[2-[[4-(3-chlorophenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4602679

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[4-(2,3-dimethylphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[4-(2,3-dimethylphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 23880079) is ethyl 4-[[2-[[4-(2,3-dimethylphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[4-(2,3-dimethylphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[4-(2,3-dimethylphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccccc3)n2-c2cccc(C)c2C)cc1.
What is the InChIKey of ethyl 4-[[2-[[4-(2,3-dimethylphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is MMCSEVPMRKPAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O5S/c1-4-39-29(38)22-13-15-23(16-14-22)32-28(37)19-41-30-34-33-26(35(30)25-12-8-9-20(2)21(25)3)17-31-27(36)18-40-24-10-6-5-7-11-24/h5-16H,4,17-19H2,1-3H3,(H,31,36)(H,32,37).
What are the key properties of ethyl 4-[[2-[[4-(2,3-dimethylphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[4-(2,3-dimethylphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 573.68 g/mol, XLogP of 4.49, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[4-(2,3-dimethylphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 23880079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).