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

C21H21BrN4O3S2 — CID 17266092

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

methyl 2-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate (PubChem CID 17266092) has the molecular formula C21H21BrN4O3S2 and a molecular weight of 521.46 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
• PubChem CID: 17266092
• Molecular Formula: C21H21BrN4O3S2
• Molecular Weight: 521.46 g/mol
• Exact Mass: 520.02
• IUPAC Name: methyl 2-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2sc(CC)cc2C(=O)OC)nnc1-c1ccc(Br)cc1
• InChI: InChI=1S/C21H21BrN4O3S2/c1-4-10-26-18(13-6-8-14(22)9-7-13)24-25-21(26)30-12-17(27)23-19-16(20(28)29-3)11-15(5-2)31-19/h4,6-9,11H,1,5,10,12H2,2-3H3,(H,23,27)
• InChIKey: IOQBNYPQFNYKBN-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.46
LogP ≤ 5	5.03
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 methyl 2-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate (CID 17266092) is methyl 2-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate is C=CCn1c(SCC(=O)Nc2sc(CC)cc2C(=O)OC)nnc1-c1ccc(Br)cc1.

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

The InChIKey is IOQBNYPQFNYKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O3S2/c1-4-10-26-18(13-6-8-14(22)9-7-13)24-25-21(26)30-12-17(27)23-19-16(20(28)29-3)11-15(5-2)31-19/h4,6-9,11H,1,5,10,12H2,2-3H3,(H,23,27).

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

methyl 2-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate has a molecular weight of 521.46 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 17266092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).