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

C29H30N4O5S3 — CID 21013943

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

diethyl 3-methyl-5-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 21013943) has the molecular formula C29H30N4O5S3 and a molecular weight of 610.78 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 3-methyl-5-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
• PubChem CID: 21013943
• Molecular Formula: C29H30N4O5S3
• Molecular Weight: 610.78 g/mol
• Exact Mass: 610.14
• IUPAC Name: diethyl 3-methyl-5-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)CSc2nnc(CSc3ccc(C)cc3)n2-c2ccccc2)c(C(=O)OCC)c1C
• InChI: InChI=1S/C29H30N4O5S3/c1-5-37-27(35)24-19(4)25(28(36)38-6-2)41-26(24)30-23(34)17-40-29-32-31-22(33(29)20-10-8-7-9-11-20)16-39-21-14-12-18(3)13-15-21/h7-15H,5-6,16-17H2,1-4H3,(H,30,34)
• InChIKey: GCEOXSFEPQLBOY-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 112.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.78
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of diethyl 3-methyl-5-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate (CID 21013943) is diethyl 3-methyl-5-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate.

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

The canonical SMILES for diethyl 3-methyl-5-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnc(CSc3ccc(C)cc3)n2-c2ccccc2)c(C(=O)OCC)c1C.

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

The InChIKey is GCEOXSFEPQLBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5S3/c1-5-37-27(35)24-19(4)25(28(36)38-6-2)41-26(24)30-23(34)17-40-29-32-31-22(33(29)20-10-8-7-9-11-20)16-39-21-14-12-18(3)13-15-21/h7-15H,5-6,16-17H2,1-4H3,(H,30,34).

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

diethyl 3-methyl-5-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 610.78 g/mol, XLogP of 6.32, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 3-methyl-5-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 21013943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).