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

C30H30ClN5O6S2 — CID 4582667

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

diethyl 5-[[2-[[4-(3-chlorophenyl)-5-[[(2-phenylacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 4582667) has the molecular formula C30H30ClN5O6S2 and a molecular weight of 656.19 g/mol. Its IUPAC name is diethyl 5-[[2-[[4-(3-chlorophenyl)-5-[[(2-phenylacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[2-[[4-(3-chlorophenyl)-5-[[(2-phenylacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 4582667
• Molecular Formula: C30H30ClN5O6S2
• Molecular Weight: 656.19 g/mol
• Exact Mass: 655.13
• IUPAC Name: diethyl 5-[[2-[[4-(3-chlorophenyl)-5-[[(2-phenylacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)Cc3ccccc3)n2-c2cccc(Cl)c2)c(C(=O)OCC)c1C
• InChI: InChI=1S/C30H30ClN5O6S2/c1-4-41-28(39)25-18(3)26(29(40)42-5-2)44-27(25)33-24(38)17-43-30-35-34-22(36(30)21-13-9-12-20(31)15-21)16-32-23(37)14-19-10-7-6-8-11-19/h6-13,15H,4-5,14,16-17H2,1-3H3,(H,32,37)(H,33,38)
• InChIKey: SKRVZZCAPBFTFE-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 141.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.19
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of diethyl 5-[[2-[[4-(3-chlorophenyl)-5-[[(2-phenylacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 4582667) is diethyl 5-[[2-[[4-(3-chlorophenyl)-5-[[(2-phenylacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

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

The canonical SMILES for diethyl 5-[[2-[[4-(3-chlorophenyl)-5-[[(2-phenylacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)Cc3ccccc3)n2-c2cccc(Cl)c2)c(C(=O)OCC)c1C.

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

The InChIKey is SKRVZZCAPBFTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN5O6S2/c1-4-41-28(39)25-18(3)26(29(40)42-5-2)44-27(25)33-24(38)17-43-30-35-34-22(36(30)21-13-9-12-20(31)15-21)16-32-23(37)14-19-10-7-6-8-11-19/h6-13,15H,4-5,14,16-17H2,1-3H3,(H,32,37)(H,33,38).

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

diethyl 5-[[2-[[4-(3-chlorophenyl)-5-[[(2-phenylacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 656.19 g/mol, XLogP of 5.23, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[2-[[4-(3-chlorophenyl)-5-[[(2-phenylacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 4582667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).