(3R,4S)-1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenoxy)-4-thiophen-2-ylazetidin-2-one

C21H16ClNO4S — CID 7319480

IUPAC(3R,4S)-1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenoxy)-4-thiophen-2-ylazetidin-2-one
SMILESO=C1[C@H](Oc2ccc(Cl)cc2)[C@@H](c2cccs2)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H16ClNO4S/c22-14-4-6-15(7-5-14)27-20-19(18-2-1-9-28-18)23(21(20)24)11-13-3-8-16-17(10-13)26-12-25-16/h1-10,19-20H,11-12H2/t19-,20-/m1/s1
InChIKeyNSQOITFIJWAZQN-WOJBJXKFSA-N
MW413.88 g/mol
LogP4.66
Rot. Bonds5

About (3R,4S)-1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenoxy)-4-thiophen-2-ylazetidin-2-one

(3R,4S)-1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenoxy)-4-thiophen-2-ylazetidin-2-one (PubChem CID 7319480) has the molecular formula C21H16ClNO4S and a molecular weight of 413.88 g/mol. Its IUPAC name is (3R,4S)-1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenoxy)-4-thiophen-2-ylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenoxy)-4-thiophen-2-ylazetidin-2-one
PubChem CID7319480
Molecular FormulaC21H16ClNO4S
Molecular Weight413.88 g/mol
Exact Mass413.05
IUPAC Name(3R,4S)-1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenoxy)-4-thiophen-2-ylazetidin-2-one
SMILESO=C1[C@H](Oc2ccc(Cl)cc2)[C@@H](c2cccs2)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H16ClNO4S/c22-14-4-6-15(7-5-14)27-20-19(18-2-1-9-28-18)23(21(20)24)11-13-3-8-16-17(10-13)26-12-25-16/h1-10,19-20H,11-12H2/t19-,20-/m1/s1
InChIKeyNSQOITFIJWAZQN-WOJBJXKFSA-N
XLogP4.66
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,4S)-1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenoxy)-4-thiophen-2-ylazetidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenoxy)azetidin-2-one
CID 2201304
2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4653364
5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859286
1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione
CID 95917617
4-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)-3-(4-methoxyphenoxy)azetidin-2-one
CID 2942982
4-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)-3-phenoxyazetidin-2-one
CID 621192
2-(1,3-benzodioxol-5-ylmethyl)-8-(4-chlorophenoxy)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 95919526
1-(1,3-benzodioxol-5-ylmethyl)-4-(thiophen-2-ylmethyl)piperazine
CID 2838574
3-(1,3-benzodioxol-5-ylmethyl)-2-(2-chlorophenyl)-1,3-thiazolidin-4-one
CID 3862621
5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858233
(5S)-1-(1,3-benzodioxol-5-ylmethyl)-3,5-dibenzylimidazolidine-2,4-dione
CID 142653839
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-benzyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 10551317

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenoxy)-4-thiophen-2-ylazetidin-2-one?
The IUPAC name of (3R,4S)-1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenoxy)-4-thiophen-2-ylazetidin-2-one (CID 7319480) is (3R,4S)-1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenoxy)-4-thiophen-2-ylazetidin-2-one.
What is the SMILES notation for (3R,4S)-1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenoxy)-4-thiophen-2-ylazetidin-2-one?
The canonical SMILES for (3R,4S)-1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenoxy)-4-thiophen-2-ylazetidin-2-one is O=C1[C@H](Oc2ccc(Cl)cc2)[C@@H](c2cccs2)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of (3R,4S)-1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenoxy)-4-thiophen-2-ylazetidin-2-one?
The InChIKey is NSQOITFIJWAZQN-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H16ClNO4S/c22-14-4-6-15(7-5-14)27-20-19(18-2-1-9-28-18)23(21(20)24)11-13-3-8-16-17(10-13)26-12-25-16/h1-10,19-20H,11-12H2/t19-,20-/m1/s1.
What are the key properties of (3R,4S)-1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenoxy)-4-thiophen-2-ylazetidin-2-one?
(3R,4S)-1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenoxy)-4-thiophen-2-ylazetidin-2-one has a molecular weight of 413.88 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenoxy)-4-thiophen-2-ylazetidin-2-one is sourced from PubChem (CID 7319480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).