1-[5-[1-benzothiophen-2-yl-[5-[(4-fluorophenyl)-[4-(1-hydroxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

C36H36FN3O2S — CID 123565803

About 1-[5-[1-benzothiophen-2-yl-[5-[(4-fluorophenyl)-[4-(1-hydroxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

1-[5-[1-benzothiophen-2-yl-[5-[(4-fluorophenyl)-[4-(1-hydroxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 123565803) has the molecular formula C36H36FN3O2S and a molecular weight of 593.77 g/mol. Its IUPAC name is 1-[5-[1-benzothiophen-2-yl-[5-[(4-fluorophenyl)-[4-(1-hydroxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[1-benzothiophen-2-yl-[5-[(4-fluorophenyl)-[4-(1-hydroxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
• PubChem CID: 123565803
• Molecular Formula: C36H36FN3O2S
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.25
• IUPAC Name: 1-[5-[1-benzothiophen-2-yl-[5-[(4-fluorophenyl)-[4-(1-hydroxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
• SMILES: CC(=O)c1c(C)[nH]c(C(c2ccc(C(c3ccc(F)cc3)c3[nH]c(C)c(C(C)O)c3C)[nH]2)c2cc3ccccc3s2)c1C
• InChI: InChI=1S/C36H36FN3O2S/c1-18-31(22(5)41)20(3)38-35(18)33(24-11-13-26(37)14-12-24)27-15-16-28(40-27)34(30-17-25-9-7-8-10-29(25)43-30)36-19(2)32(23(6)42)21(4)39-36/h7-17,22,33-34,38-41H,1-6H3
• InChIKey: BVLIWMSUNJAMHC-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 84.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-benzothiophen-2-yl-[5-[(4-fluorophenyl)-[4-(1-hydroxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?

The IUPAC name of 1-[5-[1-benzothiophen-2-yl-[5-[(4-fluorophenyl)-[4-(1-hydroxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 123565803) is 1-[5-[1-benzothiophen-2-yl-[5-[(4-fluorophenyl)-[4-(1-hydroxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

What is the SMILES notation for 1-[5-[1-benzothiophen-2-yl-[5-[(4-fluorophenyl)-[4-(1-hydroxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?

The canonical SMILES for 1-[5-[1-benzothiophen-2-yl-[5-[(4-fluorophenyl)-[4-(1-hydroxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(C(c2ccc(C(c3ccc(F)cc3)c3[nH]c(C)c(C(C)O)c3C)[nH]2)c2cc3ccccc3s2)c1C.

What is the InChIKey of 1-[5-[1-benzothiophen-2-yl-[5-[(4-fluorophenyl)-[4-(1-hydroxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?

The InChIKey is BVLIWMSUNJAMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN3O2S/c1-18-31(22(5)41)20(3)38-35(18)33(24-11-13-26(37)14-12-24)27-15-16-28(40-27)34(30-17-25-9-7-8-10-29(25)43-30)36-19(2)32(23(6)42)21(4)39-36/h7-17,22,33-34,38-41H,1-6H3.

What are the key properties of 1-[5-[1-benzothiophen-2-yl-[5-[(4-fluorophenyl)-[4-(1-hydroxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?

1-[5-[1-benzothiophen-2-yl-[5-[(4-fluorophenyl)-[4-(1-hydroxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 593.77 g/mol, XLogP of 8.87, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[1-benzothiophen-2-yl-[5-[(4-fluorophenyl)-[4-(1-hydroxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 123565803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).