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

C22H24N4O3S2 — CID 30054355

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

ethyl 4-methyl-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 30054355) has the molecular formula C22H24N4O3S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-methyl-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
• PubChem CID: 30054355
• Molecular Formula: C22H24N4O3S2
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.13
• IUPAC Name: ethyl 4-methyl-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
• SMILES: C=CCn1c(C)nnc1SCC(=O)Nc1sc(-c2ccccc2)c(C)c1C(=O)OCC
• InChI: InChI=1S/C22H24N4O3S2/c1-5-12-26-15(4)24-25-22(26)30-13-17(27)23-20-18(21(28)29-6-2)14(3)19(31-20)16-10-8-7-9-11-16/h5,7-11H,1,6,12-13H2,2-4H3,(H,23,27)
• InChIKey: WXOARFVWGRXDBA-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 4-methyl-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate (CID 30054355) is ethyl 4-methyl-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate.

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

The canonical SMILES for ethyl 4-methyl-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate is C=CCn1c(C)nnc1SCC(=O)Nc1sc(-c2ccccc2)c(C)c1C(=O)OCC.

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

The InChIKey is WXOARFVWGRXDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S2/c1-5-12-26-15(4)24-25-22(26)30-13-17(27)23-20-18(21(28)29-6-2)14(3)19(31-20)16-10-8-7-9-11-16/h5,7-11H,1,6,12-13H2,2-4H3,(H,23,27).

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

ethyl 4-methyl-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 456.59 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-methyl-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 30054355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).