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

C32H35N5O6S2 — CID 4059105

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

diethyl 5-[[2-[[5-[[(3,4-dimethylbenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 4059105) has the molecular formula C32H35N5O6S2 and a molecular weight of 649.80 g/mol. Its IUPAC name is diethyl 5-[[2-[[5-[[(3,4-dimethylbenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[2-[[5-[[(3,4-dimethylbenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 4059105
• Molecular Formula: C32H35N5O6S2
• Molecular Weight: 649.80 g/mol
• Exact Mass: 649.20
• IUPAC Name: diethyl 5-[[2-[[5-[[(3,4-dimethylbenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C)c(C)c3)n2-c2cccc(C)c2)c(C(=O)OCC)c1C
• InChI: InChI=1S/C32H35N5O6S2/c1-7-42-30(40)26-21(6)27(31(41)43-8-2)45-29(26)34-25(38)17-44-32-36-35-24(37(32)23-11-9-10-18(3)14-23)16-33-28(39)22-13-12-19(4)20(5)15-22/h9-15H,7-8,16-17H2,1-6H3,(H,33,39)(H,34,38)
• InChIKey: IDXHACMXODEOQW-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 141.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	649.80
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[[5-[[(3,4-dimethylbenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of diethyl 5-[[2-[[5-[[(3,4-dimethylbenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 4059105) is diethyl 5-[[2-[[5-[[(3,4-dimethylbenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for diethyl 5-[[2-[[5-[[(3,4-dimethylbenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for diethyl 5-[[2-[[5-[[(3,4-dimethylbenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C)c(C)c3)n2-c2cccc(C)c2)c(C(=O)OCC)c1C.

What is the InChIKey of diethyl 5-[[2-[[5-[[(3,4-dimethylbenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is IDXHACMXODEOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O6S2/c1-7-42-30(40)26-21(6)27(31(41)43-8-2)45-29(26)34-25(38)17-44-32-36-35-24(37(32)23-11-9-10-18(3)14-23)16-33-28(39)22-13-12-19(4)20(5)15-22/h9-15H,7-8,16-17H2,1-6H3,(H,33,39)(H,34,38).

What are the key properties of diethyl 5-[[2-[[5-[[(3,4-dimethylbenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

diethyl 5-[[2-[[5-[[(3,4-dimethylbenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 649.80 g/mol, XLogP of 5.58, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[2-[[5-[[(3,4-dimethylbenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 4059105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).