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

C26H31N5O5S2 — CID 19639098

About ethyl 5-carbamoyl-2-[[2-[[5-[1-(4-ethylphenoxy)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-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 19639098) has the molecular formula C26H31N5O5S2 and a molecular weight of 557.70 g/mol. Its IUPAC name is ethyl 5-carbamoyl-2-[[2-[[5-[1-(4-ethylphenoxy)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-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
• PubChem CID: 19639098
• Molecular Formula: C26H31N5O5S2
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.18
• IUPAC Name: ethyl 5-carbamoyl-2-[[2-[[5-[1-(4-ethylphenoxy)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)Oc1ccc(CC)cc1
• InChI: InChI=1S/C26H31N5O5S2/c1-6-13-31-23(16(5)36-18-11-9-17(7-2)10-12-18)29-30-26(31)37-14-19(32)28-24-20(25(34)35-8-3)15(4)21(38-24)22(27)33/h6,9-12,16H,1,7-8,13-14H2,2-5H3,(H2,27,33)(H,28,32)
• InChIKey: XFXLBTZAZFECEQ-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 138.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	4.54
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-(4-ethylphenoxy)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-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 19639098) is ethyl 5-carbamoyl-2-[[2-[[5-[1-(4-ethylphenoxy)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-(4-ethylphenoxy)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-(4-ethylphenoxy)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)Oc1ccc(CC)cc1.

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

The InChIKey is XFXLBTZAZFECEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5S2/c1-6-13-31-23(16(5)36-18-11-9-17(7-2)10-12-18)29-30-26(31)37-14-19(32)28-24-20(25(34)35-8-3)15(4)21(38-24)22(27)33/h6,9-12,16H,1,7-8,13-14H2,2-5H3,(H2,27,33)(H,28,32).

What are the key properties of ethyl 5-carbamoyl-2-[[2-[[5-[1-(4-ethylphenoxy)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-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 557.70 g/mol, XLogP of 4.54, 13 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-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19639098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).