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

C22H23ClN4O4S2 — CID 19634368

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

methyl 2-[[2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 19634368) has the molecular formula C22H23ClN4O4S2 and a molecular weight of 507.04 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
• PubChem CID: 19634368
• Molecular Formula: C22H23ClN4O4S2
• Molecular Weight: 507.04 g/mol
• Exact Mass: 506.08
• IUPAC Name: methyl 2-[[2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
• SMILES: C=CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCC(=O)Nc1sc(C)cc1C(=O)OC
• InChI: InChI=1S/C22H23ClN4O4S2/c1-5-8-27-18(11-31-15-6-7-17(23)13(2)9-15)25-26-22(27)32-12-19(28)24-20-16(21(29)30-4)10-14(3)33-20/h5-7,9-10H,1,8,11-12H2,2-4H3,(H,24,28)
• InChIKey: BKHPUFSVRBIQQN-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.04
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of methyl 2-[[2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate (CID 19634368) is methyl 2-[[2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate is C=CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCC(=O)Nc1sc(C)cc1C(=O)OC.

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

The InChIKey is BKHPUFSVRBIQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4S2/c1-5-8-27-18(11-31-15-6-7-17(23)13(2)9-15)25-26-22(27)32-12-19(28)24-20-16(21(29)30-4)10-14(3)33-20/h5-7,9-10H,1,8,11-12H2,2-4H3,(H,24,28).

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

methyl 2-[[2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 507.04 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19634368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).