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

C26H31N5O6S2 — CID 4559399

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

diethyl 5-[[2-[[5-[[(3,4-dimethylbenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 4559399) has the molecular formula C26H31N5O6S2 and a molecular weight of 573.70 g/mol. Its IUPAC name is diethyl 5-[[2-[[5-[[(3,4-dimethylbenzoyl)amino]methyl]-4-methyl-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-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 4559399
• Molecular Formula: C26H31N5O6S2
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.17
• IUPAC Name: diethyl 5-[[2-[[5-[[(3,4-dimethylbenzoyl)amino]methyl]-4-methyl-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)n2C)c(C(=O)OCC)c1C
• InChI: InChI=1S/C26H31N5O6S2/c1-7-36-24(34)20-16(5)21(25(35)37-8-2)39-23(20)28-19(32)13-38-26-30-29-18(31(26)6)12-27-22(33)17-10-9-14(3)15(4)11-17/h9-11H,7-8,12-13H2,1-6H3,(H,27,33)(H,28,32)
• InChIKey: DMCZQEXSDLTFGL-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 141.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	3.82
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-methyl-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-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 4559399) is diethyl 5-[[2-[[5-[[(3,4-dimethylbenzoyl)amino]methyl]-4-methyl-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-methyl-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-methyl-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)n2C)c(C(=O)OCC)c1C.

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

The InChIKey is DMCZQEXSDLTFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O6S2/c1-7-36-24(34)20-16(5)21(25(35)37-8-2)39-23(20)28-19(32)13-38-26-30-29-18(31(26)6)12-27-22(33)17-10-9-14(3)15(4)11-17/h9-11H,7-8,12-13H2,1-6H3,(H,27,33)(H,28,32).

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

diethyl 5-[[2-[[5-[[(3,4-dimethylbenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 573.70 g/mol, XLogP of 3.82, 11 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-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 4559399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).