(S)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol

C27H23FN2OS — CID 58980209

About (S)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol

(S)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol (PubChem CID 58980209) has the molecular formula C27H23FN2OS and a molecular weight of 442.56 g/mol. Its IUPAC name is (S)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol.

Molecular Properties

• Compound Name: (S)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol
• PubChem CID: 58980209
• Molecular Formula: C27H23FN2OS
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.15
• IUPAC Name: (S)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol
• SMILES: C[C@]1([C@H](O)c2csc3ccccc23)CCCc2cc3c(cnn3-c3ccc(F)cc3)cc21
• InChI: InChI=1S/C27H23FN2OS/c1-27(26(31)22-16-32-25-7-3-2-6-21(22)25)12-4-5-17-14-24-18(13-23(17)27)15-29-30(24)20-10-8-19(28)9-11-20/h2-3,6-11,13-16,26,31H,4-5,12H2,1H3/t26-,27+/m1/s1
• InChIKey: ZEZZVXWPUGEADI-SXOMAYOGSA-N
• XLogP: 6.71
• TPSA: 38.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (S)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol?

The IUPAC name of (S)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol (CID 58980209) is (S)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol.

What is the SMILES notation for (S)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol?

The canonical SMILES for (S)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol is C[C@]1([C@H](O)c2csc3ccccc23)CCCc2cc3c(cnn3-c3ccc(F)cc3)cc21.

What is the InChIKey of (S)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol?

The InChIKey is ZEZZVXWPUGEADI-SXOMAYOGSA-N. The full InChI is InChI=1S/C27H23FN2OS/c1-27(26(31)22-16-32-25-7-3-2-6-21(22)25)12-4-5-17-14-24-18(13-23(17)27)15-29-30(24)20-10-8-19(28)9-11-20/h2-3,6-11,13-16,26,31H,4-5,12H2,1H3/t26-,27+/m1/s1.

What are the key properties of (S)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol?

(S)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol has a molecular weight of 442.56 g/mol, XLogP of 6.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol is sourced from PubChem (CID 58980209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).