ethyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C28H30BrFN6O3S2 — CID 4767090

About ethyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4767090) has the molecular formula C28H30BrFN6O3S2 and a molecular weight of 661.62 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4767090
• Molecular Formula: C28H30BrFN6O3S2
• Molecular Weight: 661.62 g/mol
• Exact Mass: 660.10
• IUPAC Name: ethyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2nnc(-c3nn(C)c(C)c3Br)n2-c2ccc(F)cc2)sc2c1CCC(CC)C2
• InChI: InChI=1S/C28H30BrFN6O3S2/c1-5-16-7-12-19-20(13-16)41-26(22(19)27(38)39-6-2)31-21(37)14-40-28-33-32-25(24-23(29)15(3)35(4)34-24)36(28)18-10-8-17(30)9-11-18/h8-11,16H,5-7,12-14H2,1-4H3,(H,31,37)
• InChIKey: ITYCSZRANSYFAU-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 103.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.62
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4767090) is ethyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(-c3nn(C)c(C)c3Br)n2-c2ccc(F)cc2)sc2c1CCC(CC)C2.

What is the InChIKey of ethyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is ITYCSZRANSYFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrFN6O3S2/c1-5-16-7-12-19-20(13-16)41-26(22(19)27(38)39-6-2)31-21(37)14-40-28-33-32-25(24-23(29)15(3)35(4)34-24)36(28)18-10-8-17(30)9-11-18/h8-11,16H,5-7,12-14H2,1-4H3,(H,31,37).

What are the key properties of ethyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 661.62 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4767090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).