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

C21H24N4O3S3 — CID 19721042

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

ethyl 2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 19721042) has the molecular formula C21H24N4O3S3 and a molecular weight of 476.65 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
• PubChem CID: 19721042
• Molecular Formula: C21H24N4O3S3
• Molecular Weight: 476.65 g/mol
• Exact Mass: 476.10
• IUPAC Name: ethyl 2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2sc(C)cc2C(=O)OCC)nnc1-c1csc(C)c1C
• InChI: InChI=1S/C21H24N4O3S3/c1-6-8-25-18(16-10-29-14(5)13(16)4)23-24-21(25)30-11-17(26)22-19-15(9-12(3)31-19)20(27)28-7-2/h6,9-10H,1,7-8,11H2,2-5H3,(H,22,26)
• InChIKey: CIUKKRJYZIDRIC-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.65
LogP ≤ 5	5.09
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 ethyl 2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate (CID 19721042) is ethyl 2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate is C=CCn1c(SCC(=O)Nc2sc(C)cc2C(=O)OCC)nnc1-c1csc(C)c1C.

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

The InChIKey is CIUKKRJYZIDRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S3/c1-6-8-25-18(16-10-29-14(5)13(16)4)23-24-21(25)30-11-17(26)22-19-15(9-12(3)31-19)20(27)28-7-2/h6,9-10H,1,7-8,11H2,2-5H3,(H,22,26).

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

ethyl 2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 476.65 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19721042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).