(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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Related Compounds

(3R,4S)-1-(4-methoxybutyl)-4-(3-methoxyphenyl)-3-(2-methylphenoxy)azetidin-2-one
CID 52500380
3-(3-methoxyphenyl)-5-propyl-4-thiophen-2-yl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
CID 74068913
(5R)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 7274603
4-(3-methoxybenzoyl)-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 4753039
4-(3-methoxybenzoyl)-1-(pyridin-1-ium-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 4753038
(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7008321
2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-nitro-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 46208576
(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623980
4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3153180
(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624002
3-[4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 4752914
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(3-methoxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623998

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).