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

C30H33N5O7S2 — CID 5218861

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

diethyl 5-[2-[[5-[(furan-2-carbonylamino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 5218861) has the molecular formula C30H33N5O7S2 and a molecular weight of 639.76 g/mol. Its IUPAC name is diethyl 5-[2-[[5-[(furan-2-carbonylamino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[2-[[5-[(furan-2-carbonylamino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 5218861
• Molecular Formula: C30H33N5O7S2
• Molecular Weight: 639.76 g/mol
• Exact Mass: 639.18
• IUPAC Name: diethyl 5-[2-[[5-[(furan-2-carbonylamino)methyl]-4-(2-phenylethyl)-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)n2CCc2ccccc2)c(C(=O)OCC)c1C
• InChI: InChI=1S/C30H33N5O7S2/c1-5-40-28(38)23-18(3)24(29(39)41-6-2)44-27(23)32-25(36)19(4)43-30-34-33-22(17-31-26(37)21-13-10-16-42-21)35(30)15-14-20-11-8-7-9-12-20/h7-13,16,19H,5-6,14-15,17H2,1-4H3,(H,31,37)(H,32,36)
• InChIKey: USUMNRDKDSMGHR-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 154.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.76
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of diethyl 5-[2-[[5-[(furan-2-carbonylamino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 5218861) is diethyl 5-[2-[[5-[(furan-2-carbonylamino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

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

The canonical SMILES for diethyl 5-[2-[[5-[(furan-2-carbonylamino)methyl]-4-(2-phenylethyl)-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)n2CCc2ccccc2)c(C(=O)OCC)c1C.

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

The InChIKey is USUMNRDKDSMGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O7S2/c1-5-40-28(38)23-18(3)24(29(39)41-6-2)44-27(23)32-25(36)19(4)43-30-34-33-22(17-31-26(37)21-13-10-16-42-21)35(30)15-14-20-11-8-7-9-12-20/h7-13,16,19H,5-6,14-15,17H2,1-4H3,(H,31,37)(H,32,36).

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

diethyl 5-[2-[[5-[(furan-2-carbonylamino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 639.76 g/mol, XLogP of 4.89, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[2-[[5-[(furan-2-carbonylamino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 5218861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).