dimethyl 5-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C28H34N4O6S2 — CID 19639619

About dimethyl 5-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19639619) has the molecular formula C28H34N4O6S2 and a molecular weight of 586.74 g/mol. Its IUPAC name is dimethyl 5-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 19639619
• Molecular Formula: C28H34N4O6S2
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.19
• IUPAC Name: dimethyl 5-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)nnc1C(C)Oc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C28H34N4O6S2/c1-9-14-32-23(17(3)38-19-12-10-18(11-13-19)28(4,5)6)30-31-27(32)39-15-20(33)29-24-21(25(34)36-7)16(2)22(40-24)26(35)37-8/h9-13,17H,1,14-15H2,2-8H3,(H,29,33)
• InChIKey: ACGJORGWAUMMMP-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 121.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of dimethyl 5-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 19639619) is dimethyl 5-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for dimethyl 5-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for dimethyl 5-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is C=CCn1c(SCC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)nnc1C(C)Oc1ccc(C(C)(C)C)cc1.

What is the InChIKey of dimethyl 5-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is ACGJORGWAUMMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O6S2/c1-9-14-32-23(17(3)38-19-12-10-18(11-13-19)28(4,5)6)30-31-27(32)39-15-20(33)29-24-21(25(34)36-7)16(2)22(40-24)26(35)37-8/h9-13,17H,1,14-15H2,2-8H3,(H,29,33).

What are the key properties of dimethyl 5-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

dimethyl 5-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 586.74 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19639619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).