[3-[(2S)-2-(dimethylamino)cyclohexyl]oxy-1,2-oxazol-5-yl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone

C32H37N3O5S — CID 54570560

About [3-[(2S)-2-(dimethylamino)cyclohexyl]oxy-1,2-oxazol-5-yl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone

[3-[(2S)-2-(dimethylamino)cyclohexyl]oxy-1,2-oxazol-5-yl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone (PubChem CID 54570560) has the molecular formula C32H37N3O5S and a molecular weight of 575.73 g/mol. Its IUPAC name is [3-[(2S)-2-(dimethylamino)cyclohexyl]oxy-1,2-oxazol-5-yl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone.

Molecular Properties

• Compound Name: [3-[(2S)-2-(dimethylamino)cyclohexyl]oxy-1,2-oxazol-5-yl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
• PubChem CID: 54570560
• Molecular Formula: C32H37N3O5S
• Molecular Weight: 575.73 g/mol
• Exact Mass: 575.25
• IUPAC Name: [3-[(2S)-2-(dimethylamino)cyclohexyl]oxy-1,2-oxazol-5-yl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
• SMILES: CN(C)[C@H]1CCCCC1Oc1cc(C(=O)c2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(O)ccc23)on1
• InChI: InChI=1S/C32H37N3O5S/c1-34(2)25-7-3-4-8-26(25)39-29-20-27(40-33-29)31(37)30-24-14-11-22(36)19-28(24)41-32(30)21-9-12-23(13-10-21)38-18-17-35-15-5-6-16-35/h9-14,19-20,25-26,36H,3-8,15-18H2,1-2H3/t25-,26?/m0/s1
• InChIKey: ZWYKGBPMWUVGJQ-PMCHYTPCSA-N
• XLogP: 6.22
• TPSA: 88.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.73
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-2-(dimethylamino)cyclohexyl]oxy-1,2-oxazol-5-yl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone?

The IUPAC name of [3-[(2S)-2-(dimethylamino)cyclohexyl]oxy-1,2-oxazol-5-yl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone (CID 54570560) is [3-[(2S)-2-(dimethylamino)cyclohexyl]oxy-1,2-oxazol-5-yl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone.

What is the SMILES notation for [3-[(2S)-2-(dimethylamino)cyclohexyl]oxy-1,2-oxazol-5-yl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone?

The canonical SMILES for [3-[(2S)-2-(dimethylamino)cyclohexyl]oxy-1,2-oxazol-5-yl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone is CN(C)[C@H]1CCCCC1Oc1cc(C(=O)c2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(O)ccc23)on1.

What is the InChIKey of [3-[(2S)-2-(dimethylamino)cyclohexyl]oxy-1,2-oxazol-5-yl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone?

The InChIKey is ZWYKGBPMWUVGJQ-PMCHYTPCSA-N. The full InChI is InChI=1S/C32H37N3O5S/c1-34(2)25-7-3-4-8-26(25)39-29-20-27(40-33-29)31(37)30-24-14-11-22(36)19-28(24)41-32(30)21-9-12-23(13-10-21)38-18-17-35-15-5-6-16-35/h9-14,19-20,25-26,36H,3-8,15-18H2,1-2H3/t25-,26?/m0/s1.

What are the key properties of [3-[(2S)-2-(dimethylamino)cyclohexyl]oxy-1,2-oxazol-5-yl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone?

[3-[(2S)-2-(dimethylamino)cyclohexyl]oxy-1,2-oxazol-5-yl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone has a molecular weight of 575.73 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2S)-2-(dimethylamino)cyclohexyl]oxy-1,2-oxazol-5-yl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 54570560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).