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

C25H24BrFN6O3S2 — CID 4766392

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

methyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4766392) has the molecular formula C25H24BrFN6O3S2 and a molecular weight of 619.54 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4766392
• Molecular Formula: C25H24BrFN6O3S2
• Molecular Weight: 619.54 g/mol
• Exact Mass: 618.05
• IUPAC Name: methyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)CSc2nnc(-c3nn(C)c(C)c3Br)n2-c2ccc(F)cc2)sc2c1CCCC2
• InChI: InChI=1S/C25H24BrFN6O3S2/c1-13-20(26)21(31-32(13)2)22-29-30-25(33(22)15-10-8-14(27)9-11-15)37-12-18(34)28-23-19(24(35)36-3)16-6-4-5-7-17(16)38-23/h8-11H,4-7,12H2,1-3H3,(H,28,34)
• InChIKey: FVZYKZYRFMFWJB-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 103.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.54
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4766392) is methyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nnc(-c3nn(C)c(C)c3Br)n2-c2ccc(F)cc2)sc2c1CCCC2.

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

The InChIKey is FVZYKZYRFMFWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrFN6O3S2/c1-13-20(26)21(31-32(13)2)22-29-30-25(33(22)15-10-8-14(27)9-11-15)37-12-18(34)28-23-19(24(35)36-3)16-6-4-5-7-17(16)38-23/h8-11H,4-7,12H2,1-3H3,(H,28,34).

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

methyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 619.54 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4766392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).