2-[(2S,3R)-2-(3-methoxyphenyl)-4-oxo-1-(thiophen-2-ylmethyl)azetidin-3-yl]acetic acid

C17H17NO4S — CID 125415642

IUPAC2-[(2S,3R)-2-(3-methoxyphenyl)-4-oxo-1-(thiophen-2-ylmethyl)azetidin-3-yl]acetic acid
SMILESCOc1cccc([C@@H]2[C@@H](CC(=O)O)C(=O)N2Cc2cccs2)c1
InChIInChI=1S/C17H17NO4S/c1-22-12-5-2-4-11(8-12)16-14(9-15(19)20)17(21)18(16)10-13-6-3-7-23-13/h2-8,14,16H,9-10H2,1H3,(H,19,20)/t14-,16-/m1/s1
InChIKeyUDLDUSXDOOEDSO-GDBMZVCRSA-N
MW331.39 g/mol
LogP2.93
Rot. Bonds6

About 2-[(2S,3R)-2-(3-methoxyphenyl)-4-oxo-1-(thiophen-2-ylmethyl)azetidin-3-yl]acetic acid

2-[(2S,3R)-2-(3-methoxyphenyl)-4-oxo-1-(thiophen-2-ylmethyl)azetidin-3-yl]acetic acid (PubChem CID 125415642) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-[(2S,3R)-2-(3-methoxyphenyl)-4-oxo-1-(thiophen-2-ylmethyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R)-2-(3-methoxyphenyl)-4-oxo-1-(thiophen-2-ylmethyl)azetidin-3-yl]acetic acid
PubChem CID125415642
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name2-[(2S,3R)-2-(3-methoxyphenyl)-4-oxo-1-(thiophen-2-ylmethyl)azetidin-3-yl]acetic acid
SMILESCOc1cccc([C@@H]2[C@@H](CC(=O)O)C(=O)N2Cc2cccs2)c1
InChIInChI=1S/C17H17NO4S/c1-22-12-5-2-4-11(8-12)16-14(9-15(19)20)17(21)18(16)10-13-6-3-7-23-13/h2-8,14,16H,9-10H2,1H3,(H,19,20)/t14-,16-/m1/s1
InChIKeyUDLDUSXDOOEDSO-GDBMZVCRSA-N
XLogP2.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023522
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576909
N-(3-methoxyphenyl)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 71688552
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576893
3-amino-1-benzyl-4-(3-methoxyphenyl)azetidin-2-one
CID 102537099
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646870
(4E)-5-(4-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023780
(4E)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023454
2-[3-(3-methoxyphenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 134082911
N-(3-fluorophenyl)-2-[(4R)-1-(3-methoxyphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetamide
CID 41284920
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108628556
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023718

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-2-(3-methoxyphenyl)-4-oxo-1-(thiophen-2-ylmethyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[(2S,3R)-2-(3-methoxyphenyl)-4-oxo-1-(thiophen-2-ylmethyl)azetidin-3-yl]acetic acid (CID 125415642) is 2-[(2S,3R)-2-(3-methoxyphenyl)-4-oxo-1-(thiophen-2-ylmethyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3R)-2-(3-methoxyphenyl)-4-oxo-1-(thiophen-2-ylmethyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[(2S,3R)-2-(3-methoxyphenyl)-4-oxo-1-(thiophen-2-ylmethyl)azetidin-3-yl]acetic acid is COc1cccc([C@@H]2[C@@H](CC(=O)O)C(=O)N2Cc2cccs2)c1.
What is the InChIKey of 2-[(2S,3R)-2-(3-methoxyphenyl)-4-oxo-1-(thiophen-2-ylmethyl)azetidin-3-yl]acetic acid?
The InChIKey is UDLDUSXDOOEDSO-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-22-12-5-2-4-11(8-12)16-14(9-15(19)20)17(21)18(16)10-13-6-3-7-23-13/h2-8,14,16H,9-10H2,1H3,(H,19,20)/t14-,16-/m1/s1.
What are the key properties of 2-[(2S,3R)-2-(3-methoxyphenyl)-4-oxo-1-(thiophen-2-ylmethyl)azetidin-3-yl]acetic acid?
2-[(2S,3R)-2-(3-methoxyphenyl)-4-oxo-1-(thiophen-2-ylmethyl)azetidin-3-yl]acetic acid has a molecular weight of 331.39 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-2-(3-methoxyphenyl)-4-oxo-1-(thiophen-2-ylmethyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 125415642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).