(3S,4R)-3-(3-methoxyphenoxy)-1-(3-methoxypropyl)-4-thiophen-2-ylazetidin-2-one

C18H21NO4S — CID 52909211

IUPAC(3S,4R)-3-(3-methoxyphenoxy)-1-(3-methoxypropyl)-4-thiophen-2-ylazetidin-2-one
SMILESCOCCCN1C(=O)[C@@H](Oc2cccc(OC)c2)[C@@H]1c1cccs1
InChIInChI=1S/C18H21NO4S/c1-21-10-5-9-19-16(15-8-4-11-24-15)17(18(19)20)23-14-7-3-6-13(12-14)22-2/h3-4,6-8,11-12,16-17H,5,9-10H2,1-2H3/t16-,17-/m0/s1
InChIKeyUDFBJXXLUTUBAA-IRXDYDNUSA-N
MW347.44 g/mol
LogP3.12
Rot. Bonds8

About (3S,4R)-3-(3-methoxyphenoxy)-1-(3-methoxypropyl)-4-thiophen-2-ylazetidin-2-one

(3S,4R)-3-(3-methoxyphenoxy)-1-(3-methoxypropyl)-4-thiophen-2-ylazetidin-2-one (PubChem CID 52909211) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is (3S,4R)-3-(3-methoxyphenoxy)-1-(3-methoxypropyl)-4-thiophen-2-ylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-(3-methoxyphenoxy)-1-(3-methoxypropyl)-4-thiophen-2-ylazetidin-2-one
PubChem CID52909211
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name(3S,4R)-3-(3-methoxyphenoxy)-1-(3-methoxypropyl)-4-thiophen-2-ylazetidin-2-one
SMILESCOCCCN1C(=O)[C@@H](Oc2cccc(OC)c2)[C@@H]1c1cccs1
InChIInChI=1S/C18H21NO4S/c1-21-10-5-9-19-16(15-8-4-11-24-15)17(18(19)20)23-14-7-3-6-13(12-14)22-2/h3-4,6-8,11-12,16-17H,5,9-10H2,1-2H3/t16-,17-/m0/s1
InChIKeyUDFBJXXLUTUBAA-IRXDYDNUSA-N
XLogP3.12
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3S,4R)-3-(3-methoxyphenoxy)-1-(3-methoxypropyl)-4-thiophen-2-ylazetidin-2-one?
The IUPAC name of (3S,4R)-3-(3-methoxyphenoxy)-1-(3-methoxypropyl)-4-thiophen-2-ylazetidin-2-one (CID 52909211) is (3S,4R)-3-(3-methoxyphenoxy)-1-(3-methoxypropyl)-4-thiophen-2-ylazetidin-2-one.
What is the SMILES notation for (3S,4R)-3-(3-methoxyphenoxy)-1-(3-methoxypropyl)-4-thiophen-2-ylazetidin-2-one?
The canonical SMILES for (3S,4R)-3-(3-methoxyphenoxy)-1-(3-methoxypropyl)-4-thiophen-2-ylazetidin-2-one is COCCCN1C(=O)[C@@H](Oc2cccc(OC)c2)[C@@H]1c1cccs1.
What is the InChIKey of (3S,4R)-3-(3-methoxyphenoxy)-1-(3-methoxypropyl)-4-thiophen-2-ylazetidin-2-one?
The InChIKey is UDFBJXXLUTUBAA-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-21-10-5-9-19-16(15-8-4-11-24-15)17(18(19)20)23-14-7-3-6-13(12-14)22-2/h3-4,6-8,11-12,16-17H,5,9-10H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (3S,4R)-3-(3-methoxyphenoxy)-1-(3-methoxypropyl)-4-thiophen-2-ylazetidin-2-one?
(3S,4R)-3-(3-methoxyphenoxy)-1-(3-methoxypropyl)-4-thiophen-2-ylazetidin-2-one has a molecular weight of 347.44 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(3-methoxyphenoxy)-1-(3-methoxypropyl)-4-thiophen-2-ylazetidin-2-one is sourced from PubChem (CID 52909211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).