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

C21H20Cl2N4O4S2 — CID 17304934

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

methyl 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 17304934) has the molecular formula C21H20Cl2N4O4S2 and a molecular weight of 527.46 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[(2,5-dichlorophenoxy)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-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
• PubChem CID: 17304934
• Molecular Formula: C21H20Cl2N4O4S2
• Molecular Weight: 527.46 g/mol
• Exact Mass: 526.03
• IUPAC Name: methyl 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
• SMILES: C=CCn1c(COc2cc(Cl)ccc2Cl)nnc1SCC(=O)Nc1sc(C)cc1C(=O)OC
• InChI: InChI=1S/C21H20Cl2N4O4S2/c1-4-7-27-17(10-31-16-9-13(22)5-6-15(16)23)25-26-21(27)32-11-18(28)24-19-14(20(29)30-3)8-12(2)33-19/h4-6,8-9H,1,7,10-11H2,2-3H3,(H,24,28)
• InChIKey: QGUHSTUZKPIAEK-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.46
LogP ≤ 5	5.24
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-[(2,5-dichlorophenoxy)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-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate (CID 17304934) is methyl 2-[[2-[[5-[(2,5-dichlorophenoxy)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-[(2,5-dichlorophenoxy)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-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate is C=CCn1c(COc2cc(Cl)ccc2Cl)nnc1SCC(=O)Nc1sc(C)cc1C(=O)OC.

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

The InChIKey is QGUHSTUZKPIAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O4S2/c1-4-7-27-17(10-31-16-9-13(22)5-6-15(16)23)25-26-21(27)32-11-18(28)24-19-14(20(29)30-3)8-12(2)33-19/h4-6,8-9H,1,7,10-11H2,2-3H3,(H,24,28).

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

methyl 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 527.46 g/mol, XLogP of 5.24, 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-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 17304934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).