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

C25H29N5O5S2 — CID 21165058

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

methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 21165058) has the molecular formula C25H29N5O5S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 21165058
• Molecular Formula: C25H29N5O5S2
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.16
• IUPAC Name: methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OC
• InChI: InChI=1S/C25H29N5O5S2/c1-7-12-30-18(13-35-17-11-9-8-10-15(17)2)27-28-25(30)36-14-19(31)26-22-20(24(33)34-6)16(3)21(37-22)23(32)29(4)5/h7-11H,1,12-14H2,2-6H3,(H,26,31)
• InChIKey: VLDNFOKTZWYOOO-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 21165058) is methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

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

The canonical SMILES for methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OC.

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

The InChIKey is VLDNFOKTZWYOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5S2/c1-7-12-30-18(13-35-17-11-9-8-10-15(17)2)27-28-25(30)36-14-19(31)26-22-20(24(33)34-6)16(3)21(37-22)23(32)29(4)5/h7-11H,1,12-14H2,2-6H3,(H,26,31).

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

methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 543.67 g/mol, XLogP of 3.94, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 21165058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).