[3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone

C37H41FN2O4S — CID 18397545

About [3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone

[3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone (PubChem CID 18397545) has the molecular formula C37H41FN2O4S and a molecular weight of 628.81 g/mol. Its IUPAC name is [3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone.

Molecular Properties

• Compound Name: [3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
• PubChem CID: 18397545
• Molecular Formula: C37H41FN2O4S
• Molecular Weight: 628.81 g/mol
• Exact Mass: 628.28
• IUPAC Name: [3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
• SMILES: O=C(c1ccc(O[C@@H]2CCCC[C@H]2N2CCCC2)c(F)c1)c1c(-c2ccc(OCCN3CCCC3)cc2)sc2cc(O)ccc12
• InChI: InChI=1S/C37H41FN2O4S/c38-30-23-26(11-16-32(30)44-33-8-2-1-7-31(33)40-19-5-6-20-40)36(42)35-29-15-12-27(41)24-34(29)45-37(35)25-9-13-28(14-10-25)43-22-21-39-17-3-4-18-39/h9-16,23-24,31,33,41H,1-8,17-22H2/t31-,33-/m1/s1
• InChIKey: KAHQYMKPLQZYJU-ZQWAWDFXSA-N
• XLogP: 7.90
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.81
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone?

The IUPAC name of [3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone (CID 18397545) is [3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone.

What is the SMILES notation for [3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone?

The canonical SMILES for [3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone is O=C(c1ccc(O[C@@H]2CCCC[C@H]2N2CCCC2)c(F)c1)c1c(-c2ccc(OCCN3CCCC3)cc2)sc2cc(O)ccc12.

What is the InChIKey of [3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone?

The InChIKey is KAHQYMKPLQZYJU-ZQWAWDFXSA-N. The full InChI is InChI=1S/C37H41FN2O4S/c38-30-23-26(11-16-32(30)44-33-8-2-1-7-31(33)40-19-5-6-20-40)36(42)35-29-15-12-27(41)24-34(29)45-37(35)25-9-13-28(14-10-25)43-22-21-39-17-3-4-18-39/h9-16,23-24,31,33,41H,1-8,17-22H2/t31-,33-/m1/s1.

What are the key properties of [3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone?

[3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone has a molecular weight of 628.81 g/mol, XLogP of 7.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 18397545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).