(4R)-4-[(E)-5-(1-benzothiophen-3-yl)-3-hydroxypent-1-enyl]-1-(7-hydroxyhept-2-ynyl)azetidin-2-one

C23H27NO3S — CID 58751529

IUPAC(4R)-4-[(E)-5-(1-benzothiophen-3-yl)-3-hydroxypent-1-enyl]-1-(7-hydroxyhept-2-ynyl)azetidin-2-one
SMILESO=C1C[C@H](/C=C/C(O)CCc2csc3ccccc23)N1CC#CCCCCO
InChIInChI=1S/C23H27NO3S/c25-15-7-3-1-2-6-14-24-19(16-23(24)27)11-13-20(26)12-10-18-17-28-22-9-5-4-8-21(18)22/h4-5,8-9,11,13,17,19-20,25-26H,1,3,7,10,12,14-16H2/b13-11+/t19-,20?/m0/s1
InChIKeyUZLULEMNPQIMBN-QHYGYJHXSA-N
MW397.54 g/mol
LogP3.52
Rot. Bonds9

About (4R)-4-[(E)-5-(1-benzothiophen-3-yl)-3-hydroxypent-1-enyl]-1-(7-hydroxyhept-2-ynyl)azetidin-2-one

(4R)-4-[(E)-5-(1-benzothiophen-3-yl)-3-hydroxypent-1-enyl]-1-(7-hydroxyhept-2-ynyl)azetidin-2-one (PubChem CID 58751529) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is (4R)-4-[(E)-5-(1-benzothiophen-3-yl)-3-hydroxypent-1-enyl]-1-(7-hydroxyhept-2-ynyl)azetidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(E)-5-(1-benzothiophen-3-yl)-3-hydroxypent-1-enyl]-1-(7-hydroxyhept-2-ynyl)azetidin-2-one
PubChem CID58751529
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Name(4R)-4-[(E)-5-(1-benzothiophen-3-yl)-3-hydroxypent-1-enyl]-1-(7-hydroxyhept-2-ynyl)azetidin-2-one
SMILESO=C1C[C@H](/C=C/C(O)CCc2csc3ccccc23)N1CC#CCCCCO
InChIInChI=1S/C23H27NO3S/c25-15-7-3-1-2-6-14-24-19(16-23(24)27)11-13-20(26)12-10-18-17-28-22-9-5-4-8-21(18)22/h4-5,8-9,11,13,17,19-20,25-26H,1,3,7,10,12,14-16H2/b13-11+/t19-,20?/m0/s1
InChIKeyUZLULEMNPQIMBN-QHYGYJHXSA-N
XLogP3.52
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.52
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'}, {'alert_name': 'triple_bond', '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-(7-hydroxyhept-2-ynyl)azetidin-2-one?
The IUPAC name of (4R)-4-[(E)-5-(1-benzothiophen-3-yl)-3-hydroxypent-1-enyl]-1-(7-hydroxyhept-2-ynyl)azetidin-2-one (CID 58751529) is (4R)-4-[(E)-5-(1-benzothiophen-3-yl)-3-hydroxypent-1-enyl]-1-(7-hydroxyhept-2-ynyl)azetidin-2-one.
What is the SMILES notation for (4R)-4-[(E)-5-(1-benzothiophen-3-yl)-3-hydroxypent-1-enyl]-1-(7-hydroxyhept-2-ynyl)azetidin-2-one?
The canonical SMILES for (4R)-4-[(E)-5-(1-benzothiophen-3-yl)-3-hydroxypent-1-enyl]-1-(7-hydroxyhept-2-ynyl)azetidin-2-one is O=C1C[C@H](/C=C/C(O)CCc2csc3ccccc23)N1CC#CCCCCO.
What is the InChIKey of (4R)-4-[(E)-5-(1-benzothiophen-3-yl)-3-hydroxypent-1-enyl]-1-(7-hydroxyhept-2-ynyl)azetidin-2-one?
The InChIKey is UZLULEMNPQIMBN-QHYGYJHXSA-N. The full InChI is InChI=1S/C23H27NO3S/c25-15-7-3-1-2-6-14-24-19(16-23(24)27)11-13-20(26)12-10-18-17-28-22-9-5-4-8-21(18)22/h4-5,8-9,11,13,17,19-20,25-26H,1,3,7,10,12,14-16H2/b13-11+/t19-,20?/m0/s1.
What are the key properties of (4R)-4-[(E)-5-(1-benzothiophen-3-yl)-3-hydroxypent-1-enyl]-1-(7-hydroxyhept-2-ynyl)azetidin-2-one?
(4R)-4-[(E)-5-(1-benzothiophen-3-yl)-3-hydroxypent-1-enyl]-1-(7-hydroxyhept-2-ynyl)azetidin-2-one has a molecular weight of 397.54 g/mol, XLogP of 3.52, 9 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-(7-hydroxyhept-2-ynyl)azetidin-2-one is sourced from PubChem (CID 58751529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).