diethyl 5-[2-[[4-(3-chlorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate

C28H28ClN5O7S2 — CID 4128430

About diethyl 5-[2-[[4-(3-chlorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[2-[[4-(3-chlorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 4128430) has the molecular formula C28H28ClN5O7S2 and a molecular weight of 646.15 g/mol. Its IUPAC name is diethyl 5-[2-[[4-(3-chlorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[2-[[4-(3-chlorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 4128430
• Molecular Formula: C28H28ClN5O7S2
• Molecular Weight: 646.15 g/mol
• Exact Mass: 645.11
• IUPAC Name: diethyl 5-[2-[[4-(3-chlorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)C(C)Sc2nnc(CNC(=O)c3ccco3)n2-c2cccc(Cl)c2)c(C(=O)OCC)c1C
• InChI: InChI=1S/C28H28ClN5O7S2/c1-5-39-26(37)21-15(3)22(27(38)40-6-2)43-25(21)31-23(35)16(4)42-28-33-32-20(14-30-24(36)19-11-8-12-41-19)34(28)18-10-7-9-17(29)13-18/h7-13,16H,5-6,14H2,1-4H3,(H,30,36)(H,31,35)
• InChIKey: GTLFAANTIORAPM-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 154.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	646.15
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 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) is diethyl 5-[2-[[4-(3-chlorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

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

The canonical SMILES for diethyl 5-[2-[[4-(3-chlorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)C(C)Sc2nnc(CNC(=O)c3ccco3)n2-c2cccc(Cl)c2)c(C(=O)OCC)c1C.

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

The InChIKey is GTLFAANTIORAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O7S2/c1-5-39-26(37)21-15(3)22(27(38)40-6-2)43-25(21)31-23(35)16(4)42-28-33-32-20(14-30-24(36)19-11-8-12-41-19)34(28)18-10-7-9-17(29)13-18/h7-13,16H,5-6,14H2,1-4H3,(H,30,36)(H,31,35).

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

diethyl 5-[2-[[4-(3-chlorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 646.15 g/mol, XLogP of 5.29, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[2-[[4-(3-chlorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 4128430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).