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

C24H26ClN5O5S2 — CID 19638767

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

ethyl 5-carbamoyl-2-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 19638767) has the molecular formula C24H26ClN5O5S2 and a molecular weight of 564.09 g/mol. Its IUPAC name is ethyl 5-carbamoyl-2-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-carbamoyl-2-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
• PubChem CID: 19638767
• Molecular Formula: C24H26ClN5O5S2
• Molecular Weight: 564.09 g/mol
• Exact Mass: 563.11
• IUPAC Name: ethyl 5-carbamoyl-2-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OCC)nnc1C(C)Oc1ccccc1Cl
• InChI: InChI=1S/C24H26ClN5O5S2/c1-5-11-30-21(14(4)35-16-10-8-7-9-15(16)25)28-29-24(30)36-12-17(31)27-22-18(23(33)34-6-2)13(3)19(37-22)20(26)32/h5,7-10,14H,1,6,11-12H2,2-4H3,(H2,26,32)(H,27,31)
• InChIKey: ZCDIZJTZTDWVGZ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 138.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.09
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
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 ethyl 5-carbamoyl-2-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?

The IUPAC name of ethyl 5-carbamoyl-2-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 19638767) is ethyl 5-carbamoyl-2-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.

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

The canonical SMILES for ethyl 5-carbamoyl-2-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is C=CCn1c(SCC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OCC)nnc1C(C)Oc1ccccc1Cl.

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

The InChIKey is ZCDIZJTZTDWVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O5S2/c1-5-11-30-21(14(4)35-16-10-8-7-9-15(16)25)28-29-24(30)36-12-17(31)27-22-18(23(33)34-6-2)13(3)19(37-22)20(26)32/h5,7-10,14H,1,6,11-12H2,2-4H3,(H2,26,32)(H,27,31).

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

ethyl 5-carbamoyl-2-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 564.09 g/mol, XLogP of 4.63, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-carbamoyl-2-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19638767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).