(4R)-4-[(E)-5-(1-benzothiophen-3-yl)-3-hydroxypent-1-enyl]-1-(5-hydroxypentyl)azetidin-2-one

C21H27NO3S — CID 70860948

IUPAC(4R)-4-[(E)-5-(1-benzothiophen-3-yl)-3-hydroxypent-1-enyl]-1-(5-hydroxypentyl)azetidin-2-one
SMILESO=C1C[C@H](/C=C/C(O)CCc2csc3ccccc23)N1CCCCCO
InChIInChI=1S/C21H27NO3S/c23-13-5-1-4-12-22-17(14-21(22)25)9-11-18(24)10-8-16-15-26-20-7-3-2-6-19(16)20/h2-3,6-7,9,11,15,17-18,23-24H,1,4-5,8,10,12-14H2/b11-9+/t17-,18?/m0/s1
InChIKeyZPOXGKZHVSUMPZ-UFNCHRQHSA-N
MW373.52 g/mol
LogP3.51
Rot. Bonds10

About (4R)-4-[(E)-5-(1-benzothiophen-3-yl)-3-hydroxypent-1-enyl]-1-(5-hydroxypentyl)azetidin-2-one

(4R)-4-[(E)-5-(1-benzothiophen-3-yl)-3-hydroxypent-1-enyl]-1-(5-hydroxypentyl)azetidin-2-one (PubChem CID 70860948) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is (4R)-4-[(E)-5-(1-benzothiophen-3-yl)-3-hydroxypent-1-enyl]-1-(5-hydroxypentyl)azetidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(E)-5-(1-benzothiophen-3-yl)-3-hydroxypent-1-enyl]-1-(5-hydroxypentyl)azetidin-2-one
PubChem CID70860948
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name(4R)-4-[(E)-5-(1-benzothiophen-3-yl)-3-hydroxypent-1-enyl]-1-(5-hydroxypentyl)azetidin-2-one
SMILESO=C1C[C@H](/C=C/C(O)CCc2csc3ccccc23)N1CCCCCO
InChIInChI=1S/C21H27NO3S/c23-13-5-1-4-12-22-17(14-21(22)25)9-11-18(24)10-8-16-15-26-20-7-3-2-6-19(16)20/h2-3,6-7,9,11,15,17-18,23-24H,1,4-5,8,10,12-14H2/b11-9+/t17-,18?/m0/s1
InChIKeyZPOXGKZHVSUMPZ-UFNCHRQHSA-N
XLogP3.51
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(E)-5-(1-benzothiophen-3-yl)-3-hydroxypent-1-enyl]-1-(5-hydroxypentyl)azetidin-2-one?
The IUPAC name of (4R)-4-[(E)-5-(1-benzothiophen-3-yl)-3-hydroxypent-1-enyl]-1-(5-hydroxypentyl)azetidin-2-one (CID 70860948) is (4R)-4-[(E)-5-(1-benzothiophen-3-yl)-3-hydroxypent-1-enyl]-1-(5-hydroxypentyl)azetidin-2-one.
What is the SMILES notation for (4R)-4-[(E)-5-(1-benzothiophen-3-yl)-3-hydroxypent-1-enyl]-1-(5-hydroxypentyl)azetidin-2-one?
The canonical SMILES for (4R)-4-[(E)-5-(1-benzothiophen-3-yl)-3-hydroxypent-1-enyl]-1-(5-hydroxypentyl)azetidin-2-one is O=C1C[C@H](/C=C/C(O)CCc2csc3ccccc23)N1CCCCCO.
What is the InChIKey of (4R)-4-[(E)-5-(1-benzothiophen-3-yl)-3-hydroxypent-1-enyl]-1-(5-hydroxypentyl)azetidin-2-one?
The InChIKey is ZPOXGKZHVSUMPZ-UFNCHRQHSA-N. The full InChI is InChI=1S/C21H27NO3S/c23-13-5-1-4-12-22-17(14-21(22)25)9-11-18(24)10-8-16-15-26-20-7-3-2-6-19(16)20/h2-3,6-7,9,11,15,17-18,23-24H,1,4-5,8,10,12-14H2/b11-9+/t17-,18?/m0/s1.
What are the key properties of (4R)-4-[(E)-5-(1-benzothiophen-3-yl)-3-hydroxypent-1-enyl]-1-(5-hydroxypentyl)azetidin-2-one?
(4R)-4-[(E)-5-(1-benzothiophen-3-yl)-3-hydroxypent-1-enyl]-1-(5-hydroxypentyl)azetidin-2-one has a molecular weight of 373.52 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(E)-5-(1-benzothiophen-3-yl)-3-hydroxypent-1-enyl]-1-(5-hydroxypentyl)azetidin-2-one is sourced from PubChem (CID 70860948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).