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

C20H24N6O3S3 — CID 2947800

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

ethyl 2-[[2-[[5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2947800) has the molecular formula C20H24N6O3S3 and a molecular weight of 492.65 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
• PubChem CID: 2947800
• Molecular Formula: C20H24N6O3S3
• Molecular Weight: 492.65 g/mol
• Exact Mass: 492.11
• IUPAC Name: ethyl 2-[[2-[[5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)nnc1-c1sc(N)nc1C
• InChI: InChI=1S/C20H24N6O3S3/c1-6-8-26-16(15-11(4)22-19(21)32-15)24-25-20(26)30-9-13(27)23-17-14(18(28)29-7-2)10(3)12(5)31-17/h6H,1,7-9H2,2-5H3,(H2,21,22)(H,23,27)
• InChIKey: GLIOLZVNDBEIDK-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 125.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.65
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[[5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 2947800) is ethyl 2-[[2-[[5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-[[5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is C=CCn1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)nnc1-c1sc(N)nc1C.

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

The InChIKey is GLIOLZVNDBEIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S3/c1-6-8-26-16(15-11(4)22-19(21)32-15)24-25-20(26)30-9-13(27)23-17-14(18(28)29-7-2)10(3)12(5)31-17/h6H,1,7-9H2,2-5H3,(H2,21,22)(H,23,27).

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

ethyl 2-[[2-[[5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 492.65 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2947800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).