dimethyl 3-methyl-5-[[2-[[4-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate

C25H28N4O8S2 — CID 19731399

About dimethyl 3-methyl-5-[[2-[[4-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate

dimethyl 3-methyl-5-[[2-[[4-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 19731399) has the molecular formula C25H28N4O8S2 and a molecular weight of 576.65 g/mol. Its IUPAC name is dimethyl 3-methyl-5-[[2-[[4-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 3-methyl-5-[[2-[[4-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
• PubChem CID: 19731399
• Molecular Formula: C25H28N4O8S2
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.13
• IUPAC Name: dimethyl 3-methyl-5-[[2-[[4-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)nnc1-c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C25H28N4O8S2/c1-8-9-29-21(14-10-15(33-3)19(35-5)16(11-14)34-4)27-28-25(29)38-12-17(30)26-22-18(23(31)36-6)13(2)20(39-22)24(32)37-7/h8,10-11H,1,9,12H2,2-7H3,(H,26,30)
• InChIKey: SLOWPGZTDZFSTQ-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 140.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-[[2-[[4-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?

The IUPAC name of dimethyl 3-methyl-5-[[2-[[4-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate (CID 19731399) is dimethyl 3-methyl-5-[[2-[[4-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate.

What is the SMILES notation for dimethyl 3-methyl-5-[[2-[[4-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?

The canonical SMILES for dimethyl 3-methyl-5-[[2-[[4-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate is C=CCn1c(SCC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)nnc1-c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of dimethyl 3-methyl-5-[[2-[[4-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?

The InChIKey is SLOWPGZTDZFSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O8S2/c1-8-9-29-21(14-10-15(33-3)19(35-5)16(11-14)34-4)27-28-25(29)38-12-17(30)26-22-18(23(31)36-6)13(2)20(39-22)24(32)37-7/h8,10-11H,1,9,12H2,2-7H3,(H,26,30).

What are the key properties of dimethyl 3-methyl-5-[[2-[[4-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?

dimethyl 3-methyl-5-[[2-[[4-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 576.65 g/mol, XLogP of 3.83, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 3-methyl-5-[[2-[[4-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19731399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).