3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-hydroxyazetidin-1-yl)propan-1-one;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propanoyl]azetidin-3-yl] 2,2-dimethylpropanoate;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,2-dimethylpropanoate

C58H75N3O10S3 — CID 161184196

IUPAC3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-hydroxyazetidin-1-yl)propan-1-one;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propanoyl]azetidin-3-yl] 2,2-dimethylpropanoate;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CN(C(=O)CCOCCc2ccc3sccc3c2)C1.CC(C)(C)C(=O)OC1CN(CCCOCCc2ccc3sccc3c2)C1.O=C(CCOCCc1ccc2sccc2c1)N1CC(O)C1
InChIInChI=1S/C21H27NO4S.C21H29NO3S.C16H19NO3S/c1-21(2,3)20(24)26-17-13-22(14-17)19(23)7-10-25-9-6-15-4-5-18-16(12-15)8-11-27-18;1-21(2,3)20(23)25-18-14-22(15-18)9-4-10-24-11-7-16-5-6-19-17(13-16)8-12-26-19;18-14-10-17(11-14)16(19)4-7-20-6-3-12-1-2-15-13(9-12)5-8-21-15/h4-5,8,11-12,17H,6-7,9-10,13-14H2,1-3H3;5-6,8,12-13,18H,4,7,9-11,14-15H2,1-3H3;1-2,5,8-9,14,18H,3-4,6-7,10-11H2
InChIKeyUSWGALVXLYXLJP-UHFFFAOYSA-N
MW1070.45 g/mol
LogP9.83
Rot. Bonds21

About 3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-hydroxyazetidin-1-yl)propan-1-one;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propanoyl]azetidin-3-yl] 2,2-dimethylpropanoate;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,2-dimethylpropanoate

3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-hydroxyazetidin-1-yl)propan-1-one;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propanoyl]azetidin-3-yl] 2,2-dimethylpropanoate;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,2-dimethylpropanoate (PubChem CID 161184196) has the molecular formula C58H75N3O10S3 and a molecular weight of 1070.45 g/mol. Its IUPAC name is 3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-hydroxyazetidin-1-yl)propan-1-one;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propanoyl]azetidin-3-yl] 2,2-dimethylpropanoate;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-hydroxyazetidin-1-yl)propan-1-one;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propanoyl]azetidin-3-yl] 2,2-dimethylpropanoate;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,2-dimethylpropanoate
PubChem CID161184196
Molecular FormulaC58H75N3O10S3
Molecular Weight1070.45 g/mol
Exact Mass1069.46
IUPAC Name3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-hydroxyazetidin-1-yl)propan-1-one;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propanoyl]azetidin-3-yl] 2,2-dimethylpropanoate;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CN(C(=O)CCOCCc2ccc3sccc3c2)C1.CC(C)(C)C(=O)OC1CN(CCCOCCc2ccc3sccc3c2)C1.O=C(CCOCCc1ccc2sccc2c1)N1CC(O)C1
InChIInChI=1S/C21H27NO4S.C21H29NO3S.C16H19NO3S/c1-21(2,3)20(24)26-17-13-22(14-17)19(23)7-10-25-9-6-15-4-5-18-16(12-15)8-11-27-18;1-21(2,3)20(23)25-18-14-22(15-18)9-4-10-24-11-7-16-5-6-19-17(13-16)8-12-26-19;18-14-10-17(11-14)16(19)4-7-20-6-3-12-1-2-15-13(9-12)5-8-21-15/h4-5,8,11-12,17H,6-7,9-10,13-14H2,1-3H3;5-6,8,12-13,18H,4,7,9-11,14-15H2,1-3H3;1-2,5,8-9,14,18H,3-4,6-7,10-11H2
InChIKeyUSWGALVXLYXLJP-UHFFFAOYSA-N
XLogP9.83
TPSA144.38 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001070.45
LogP ≤ 59.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-hydroxyazetidin-1-yl)propan-1-one;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propanoyl]azetidin-3-yl] 2,2-dimethylpropanoate;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-hydroxyazetidin-1-yl)propan-1-one;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propanoyl]azetidin-3-yl] 2,2-dimethylpropanoate;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of 3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-hydroxyazetidin-1-yl)propan-1-one;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propanoyl]azetidin-3-yl] 2,2-dimethylpropanoate;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,2-dimethylpropanoate (CID 161184196) is 3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-hydroxyazetidin-1-yl)propan-1-one;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propanoyl]azetidin-3-yl] 2,2-dimethylpropanoate;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-hydroxyazetidin-1-yl)propan-1-one;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propanoyl]azetidin-3-yl] 2,2-dimethylpropanoate;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for 3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-hydroxyazetidin-1-yl)propan-1-one;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propanoyl]azetidin-3-yl] 2,2-dimethylpropanoate;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1CN(C(=O)CCOCCc2ccc3sccc3c2)C1.CC(C)(C)C(=O)OC1CN(CCCOCCc2ccc3sccc3c2)C1.O=C(CCOCCc1ccc2sccc2c1)N1CC(O)C1.
What is the InChIKey of 3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-hydroxyazetidin-1-yl)propan-1-one;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propanoyl]azetidin-3-yl] 2,2-dimethylpropanoate;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,2-dimethylpropanoate?
The InChIKey is USWGALVXLYXLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S.C21H29NO3S.C16H19NO3S/c1-21(2,3)20(24)26-17-13-22(14-17)19(23)7-10-25-9-6-15-4-5-18-16(12-15)8-11-27-18;1-21(2,3)20(23)25-18-14-22(15-18)9-4-10-24-11-7-16-5-6-19-17(13-16)8-12-26-19;18-14-10-17(11-14)16(19)4-7-20-6-3-12-1-2-15-13(9-12)5-8-21-15/h4-5,8,11-12,17H,6-7,9-10,13-14H2,1-3H3;5-6,8,12-13,18H,4,7,9-11,14-15H2,1-3H3;1-2,5,8-9,14,18H,3-4,6-7,10-11H2.
What are the key properties of 3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-hydroxyazetidin-1-yl)propan-1-one;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propanoyl]azetidin-3-yl] 2,2-dimethylpropanoate;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,2-dimethylpropanoate?
3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-hydroxyazetidin-1-yl)propan-1-one;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propanoyl]azetidin-3-yl] 2,2-dimethylpropanoate;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,2-dimethylpropanoate has a molecular weight of 1070.45 g/mol, XLogP of 9.83, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-hydroxyazetidin-1-yl)propan-1-one;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propanoyl]azetidin-3-yl] 2,2-dimethylpropanoate;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 161184196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).