1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-ol;(Z)-but-2-enedioic acid

C20H25NO6S — CID 11338749

IUPAC1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-ol;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.OC1CN(CCCOCCc2ccc3sccc3c2)C1
InChIInChI=1S/C16H21NO2S.C4H4O4/c18-15-11-17(12-15)6-1-7-19-8-4-13-2-3-16-14(10-13)5-9-20-16;5-3(6)1-2-4(7)8/h2-3,5,9-10,15,18H,1,4,6-8,11-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRLUCYBFCLXANSO-BTJKTKAUSA-N
MW407.49 g/mol
LogP2.24
Rot. Bonds9

About 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-ol;(Z)-but-2-enedioic acid

1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-ol;(Z)-but-2-enedioic acid (PubChem CID 11338749) has the molecular formula C20H25NO6S and a molecular weight of 407.49 g/mol. Its IUPAC name is 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-ol;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-ol;(Z)-but-2-enedioic acid
PubChem CID11338749
Molecular FormulaC20H25NO6S
Molecular Weight407.49 g/mol
Exact Mass407.14
IUPAC Name1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-ol;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.OC1CN(CCCOCCc2ccc3sccc3c2)C1
InChIInChI=1S/C16H21NO2S.C4H4O4/c18-15-11-17(12-15)6-1-7-19-8-4-13-2-3-16-14(10-13)5-9-20-16;5-3(6)1-2-4(7)8/h2-3,5,9-10,15,18H,1,4,6-8,11-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRLUCYBFCLXANSO-BTJKTKAUSA-N
XLogP2.24
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-ol;(Z)-but-2-enedioic acid?
The IUPAC name of 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-ol;(Z)-but-2-enedioic acid (CID 11338749) is 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-ol;(Z)-but-2-enedioic acid.
What is the SMILES notation for 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-ol;(Z)-but-2-enedioic acid?
The canonical SMILES for 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-ol;(Z)-but-2-enedioic acid is O=C(O)/C=C\C(=O)O.OC1CN(CCCOCCc2ccc3sccc3c2)C1.
What is the InChIKey of 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-ol;(Z)-but-2-enedioic acid?
The InChIKey is RLUCYBFCLXANSO-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H21NO2S.C4H4O4/c18-15-11-17(12-15)6-1-7-19-8-4-13-2-3-16-14(10-13)5-9-20-16;5-3(6)1-2-4(7)8/h2-3,5,9-10,15,18H,1,4,6-8,11-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-ol;(Z)-but-2-enedioic acid?
1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-ol;(Z)-but-2-enedioic acid has a molecular weight of 407.49 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-ol;(Z)-but-2-enedioic acid is sourced from PubChem (CID 11338749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).