methyl 2-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate

C29H30N4O5S2 — CID 21165797

About methyl 2-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate

methyl 2-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (PubChem CID 21165797) has the molecular formula C29H30N4O5S2 and a molecular weight of 578.72 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
• PubChem CID: 21165797
• Molecular Formula: C29H30N4O5S2
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.17
• IUPAC Name: methyl 2-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
• SMILES: C=CCn1c(COc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1scc(-c2ccc(OC)cc2)c1C(=O)OC
• InChI: InChI=1S/C29H30N4O5S2/c1-6-13-33-24(15-38-22-10-7-18(2)19(3)14-22)31-32-29(33)40-17-25(34)30-27-26(28(35)37-5)23(16-39-27)20-8-11-21(36-4)12-9-20/h6-12,14,16H,1,13,15,17H2,2-5H3,(H,30,34)
• InChIKey: YMANGJGOEBJSHC-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 104.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (CID 21165797) is methyl 2-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is C=CCn1c(COc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1scc(-c2ccc(OC)cc2)c1C(=O)OC.

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

The InChIKey is YMANGJGOEBJSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5S2/c1-6-13-33-24(15-38-22-10-7-18(2)19(3)14-22)31-32-29(33)40-17-25(34)30-27-26(28(35)37-5)23(16-39-27)20-8-11-21(36-4)12-9-20/h6-12,14,16H,1,13,15,17H2,2-5H3,(H,30,34).

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

methyl 2-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate has a molecular weight of 578.72 g/mol, XLogP of 5.91, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 21165797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).