2-[2-[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid

C22H27NO8S — CID 66588455

IUPAC2-[2-[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OC1CN(CCCOCCc2ccc3sccc3c2)C1)C(=O)O
InChIInChI=1S/C22H27NO8S/c24-19(25)11-22(29,21(27)28)12-20(26)31-17-13-23(14-17)6-1-7-30-8-4-15-2-3-18-16(10-15)5-9-32-18/h2-3,5,9-10,17,29H,1,4,6-8,11-14H2,(H,24,25)(H,27,28)
InChIKeyBXHFTBVPSCYSBR-UHFFFAOYSA-N
MW465.52 g/mol
LogP1.76
Rot. Bonds13

About 2-[2-[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 66588455) has the molecular formula C22H27NO8S and a molecular weight of 465.52 g/mol. Its IUPAC name is 2-[2-[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID66588455
Molecular FormulaC22H27NO8S
Molecular Weight465.52 g/mol
Exact Mass465.15
IUPAC Name2-[2-[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OC1CN(CCCOCCc2ccc3sccc3c2)C1)C(=O)O
InChIInChI=1S/C22H27NO8S/c24-19(25)11-22(29,21(27)28)12-20(26)31-17-13-23(14-17)6-1-7-30-8-4-15-2-3-18-16(10-15)5-9-32-18/h2-3,5,9-10,17,29H,1,4,6-8,11-14H2,(H,24,25)(H,27,28)
InChIKeyBXHFTBVPSCYSBR-UHFFFAOYSA-N
XLogP1.76
TPSA133.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid (CID 66588455) is 2-[2-[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid is O=C(O)CC(O)(CC(=O)OC1CN(CCCOCCc2ccc3sccc3c2)C1)C(=O)O.
What is the InChIKey of 2-[2-[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is BXHFTBVPSCYSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO8S/c24-19(25)11-22(29,21(27)28)12-20(26)31-17-13-23(14-17)6-1-7-30-8-4-15-2-3-18-16(10-15)5-9-32-18/h2-3,5,9-10,17,29H,1,4,6-8,11-14H2,(H,24,25)(H,27,28).
What are the key properties of 2-[2-[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 465.52 g/mol, XLogP of 1.76, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 66588455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).