diethyl 5-[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate

C32H35N5O7S2 — CID 3680261

IUPACdiethyl 5-[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)Sc2nnc(CNC(=O)c3ccccc3OC)n2-c2cccc(C)c2)c(C(=O)OCC)c1C
InChIInChI=1S/C32H35N5O7S2/c1-7-43-30(40)25-19(4)26(31(41)44-8-2)46-29(25)34-27(38)20(5)45-32-36-35-24(37(32)21-13-11-12-18(3)16-21)17-33-28(39)22-14-9-10-15-23(22)42-6/h9-16,20H,7-8,17H2,1-6H3,(H,33,39)(H,34,38)
InChIKeyXIHGEDTXYIYFER-UHFFFAOYSA-N
MW665.79 g/mol
LogP5.36
Rot. Bonds13

About diethyl 5-[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 3680261) has the molecular formula C32H35N5O7S2 and a molecular weight of 665.79 g/mol. Its IUPAC name is diethyl 5-[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID3680261
Molecular FormulaC32H35N5O7S2
Molecular Weight665.79 g/mol
Exact Mass665.20
IUPAC Namediethyl 5-[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)Sc2nnc(CNC(=O)c3ccccc3OC)n2-c2cccc(C)c2)c(C(=O)OCC)c1C
InChIInChI=1S/C32H35N5O7S2/c1-7-43-30(40)25-19(4)26(31(41)44-8-2)46-29(25)34-27(38)20(5)45-32-36-35-24(37(32)21-13-11-12-18(3)16-21)17-33-28(39)22-14-9-10-15-23(22)42-6/h9-16,20H,7-8,17H2,1-6H3,(H,33,39)(H,34,38)
InChIKeyXIHGEDTXYIYFER-UHFFFAOYSA-N
XLogP5.36
TPSA150.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.79
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze diethyl 5-[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

diethyl 5-[[(2S)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 99657427
diethyl 5-[[(2S)-2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 99657485
diethyl 5-[[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3463784
diethyl 5-[2-[[4-benzyl-5-[[(2-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 4199802
diethyl 5-[[(2S)-2-[[4-benzyl-5-[[(2-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 99657477
diethyl 5-[[(2S)-2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 99657286
diethyl 5-[2-[[4-(3-chlorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 4128430
diethyl 5-[[(2R)-2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 99657435
diethyl 5-[[(2R)-2-[[4-(4-fluorophenyl)-5-[[(4-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 99656797
ethyl 2-[[(2S)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 99657419
ethyl 2-[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4192781
ethyl 2-[[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4080105

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 3680261) is diethyl 5-[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)C(C)Sc2nnc(CNC(=O)c3ccccc3OC)n2-c2cccc(C)c2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is XIHGEDTXYIYFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O7S2/c1-7-43-30(40)25-19(4)26(31(41)44-8-2)46-29(25)34-27(38)20(5)45-32-36-35-24(37(32)21-13-11-12-18(3)16-21)17-33-28(39)22-14-9-10-15-23(22)42-6/h9-16,20H,7-8,17H2,1-6H3,(H,33,39)(H,34,38).
What are the key properties of diethyl 5-[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 665.79 g/mol, XLogP of 5.36, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 3680261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).