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

C25H28ClN5O5S2 — CID 17268156

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

methyl 2-[[2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 17268156) has the molecular formula C25H28ClN5O5S2 and a molecular weight of 578.12 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
• PubChem CID: 17268156
• Molecular Formula: C25H28ClN5O5S2
• Molecular Weight: 578.12 g/mol
• Exact Mass: 577.12
• IUPAC Name: methyl 2-[[2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
• SMILES: C=CCn1c(COc2ccc(Cl)cc2C)nnc1SCC(=O)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OC
• InChI: InChI=1S/C25H28ClN5O5S2/c1-7-10-31-18(12-36-17-9-8-16(26)11-14(17)2)28-29-25(31)37-13-19(32)27-22-20(24(34)35-6)15(3)21(38-22)23(33)30(4)5/h7-9,11H,1,10,12-13H2,2-6H3,(H,27,32)
• InChIKey: CJYDTKJJOQBLCC-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.12
LogP ≤ 5	4.59
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 2-[[2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 17268156) is methyl 2-[[2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is C=CCn1c(COc2ccc(Cl)cc2C)nnc1SCC(=O)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OC.

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

The InChIKey is CJYDTKJJOQBLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O5S2/c1-7-10-31-18(12-36-17-9-8-16(26)11-14(17)2)28-29-25(31)37-13-19(32)27-22-20(24(34)35-6)15(3)21(38-22)23(33)30(4)5/h7-9,11H,1,10,12-13H2,2-6H3,(H,27,32).

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

methyl 2-[[2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 578.12 g/mol, XLogP of 4.59, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 17268156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).