propan-2-yl 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

C27H28BrFN6O3S2 — CID 4767229

About propan-2-yl 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

propan-2-yl 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 4767229) has the molecular formula C27H28BrFN6O3S2 and a molecular weight of 647.60 g/mol. Its IUPAC name is propan-2-yl 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: propan-2-yl 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: 4767229
• Molecular Formula: C27H28BrFN6O3S2
• Molecular Weight: 647.60 g/mol
• Exact Mass: 646.08
• IUPAC Name: propan-2-yl 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: Cc1c(Br)c(-c2nnc(SCC(=O)Nc3sc4c(c3C(=O)OC(C)C)CCCC4)n2-c2ccc(F)cc2)nn1C
• InChI: InChI=1S/C27H28BrFN6O3S2/c1-14(2)38-26(37)21-18-7-5-6-8-19(18)40-25(21)30-20(36)13-39-27-32-31-24(23-22(28)15(3)34(4)33-23)35(27)17-11-9-16(29)10-12-17/h9-12,14H,5-8,13H2,1-4H3,(H,30,36)
• InChIKey: NPLJGRVCGQYSFL-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 103.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.60
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 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 propan-2-yl 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 4767229) is propan-2-yl 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 propan-2-yl 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 propan-2-yl 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 Cc1c(Br)c(-c2nnc(SCC(=O)Nc3sc4c(c3C(=O)OC(C)C)CCCC4)n2-c2ccc(F)cc2)nn1C.

What is the InChIKey of propan-2-yl 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 NPLJGRVCGQYSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrFN6O3S2/c1-14(2)38-26(37)21-18-7-5-6-8-19(18)40-25(21)30-20(36)13-39-27-32-31-24(23-22(28)15(3)34(4)33-23)35(27)17-11-9-16(29)10-12-17/h9-12,14H,5-8,13H2,1-4H3,(H,30,36).

What are the key properties of propan-2-yl 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?

propan-2-yl 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 647.60 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 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 4767229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).