4-[1-[(4-thiophen-2-ylphenyl)methyl]azetidin-3-yl]oxybenzoic acid

C21H19NO3S — CID 167900776

IUPAC4-[1-[(4-thiophen-2-ylphenyl)methyl]azetidin-3-yl]oxybenzoic acid
SMILESO=C(O)c1ccc(OC2CN(Cc3ccc(-c4cccs4)cc3)C2)cc1
InChIInChI=1S/C21H19NO3S/c23-21(24)17-7-9-18(10-8-17)25-19-13-22(14-19)12-15-3-5-16(6-4-15)20-2-1-11-26-20/h1-11,19H,12-14H2,(H,23,24)
InChIKeyMSRFRPYTOAHSEQ-UHFFFAOYSA-N
MW365.45 g/mol
LogP4.38
Rot. Bonds6

About 4-[1-[(4-thiophen-2-ylphenyl)methyl]azetidin-3-yl]oxybenzoic acid

4-[1-[(4-thiophen-2-ylphenyl)methyl]azetidin-3-yl]oxybenzoic acid (PubChem CID 167900776) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is 4-[1-[(4-thiophen-2-ylphenyl)methyl]azetidin-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[1-[(4-thiophen-2-ylphenyl)methyl]azetidin-3-yl]oxybenzoic acid
PubChem CID167900776
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Name4-[1-[(4-thiophen-2-ylphenyl)methyl]azetidin-3-yl]oxybenzoic acid
SMILESO=C(O)c1ccc(OC2CN(Cc3ccc(-c4cccs4)cc3)C2)cc1
InChIInChI=1S/C21H19NO3S/c23-21(24)17-7-9-18(10-8-17)25-19-13-22(14-19)12-15-3-5-16(6-4-15)20-2-1-11-26-20/h1-11,19H,12-14H2,(H,23,24)
InChIKeyMSRFRPYTOAHSEQ-UHFFFAOYSA-N
XLogP4.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-thiophen-2-ylphenyl)benzoic acid
CID 53472759
1-[4-[[(2R,6S)-2,6-dimethyl-4-[(4-thiophen-2-ylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 157339712
4-[[4-(4-cyanophenoxy)piperidin-1-yl]methyl]benzoic acid
CID 122028993
(3R)-1-[(4-thiophen-2-ylphenyl)methyl]-3-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]pyrrolidine
CID 153219831
N-(1-benzylpiperidin-4-yl)-4-pentyl-N-[(4-thiophen-2-ylphenyl)methyl]benzamide
CID 10230477
2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 125441615
4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
CID 69100695
4-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
CID 25068817
N-[(4-methoxyphenyl)methyl]-1-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 134799941
N-[4-[4-(3-thiophen-2-ylphenoxy)piperidine-1-carbonyl]phenyl]acetamide
CID 24733655
morpholin-4-yl-[3-[1-(thiophen-2-ylmethyl)azetidin-3-yl]oxyphenyl]methanone
CID 91919055
4-thiophen-2-ylbenzamide;hydrochloride
CID 175969827

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-thiophen-2-ylphenyl)methyl]azetidin-3-yl]oxybenzoic acid?
The IUPAC name of 4-[1-[(4-thiophen-2-ylphenyl)methyl]azetidin-3-yl]oxybenzoic acid (CID 167900776) is 4-[1-[(4-thiophen-2-ylphenyl)methyl]azetidin-3-yl]oxybenzoic acid.
What is the SMILES notation for 4-[1-[(4-thiophen-2-ylphenyl)methyl]azetidin-3-yl]oxybenzoic acid?
The canonical SMILES for 4-[1-[(4-thiophen-2-ylphenyl)methyl]azetidin-3-yl]oxybenzoic acid is O=C(O)c1ccc(OC2CN(Cc3ccc(-c4cccs4)cc3)C2)cc1.
What is the InChIKey of 4-[1-[(4-thiophen-2-ylphenyl)methyl]azetidin-3-yl]oxybenzoic acid?
The InChIKey is MSRFRPYTOAHSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S/c23-21(24)17-7-9-18(10-8-17)25-19-13-22(14-19)12-15-3-5-16(6-4-15)20-2-1-11-26-20/h1-11,19H,12-14H2,(H,23,24).
What are the key properties of 4-[1-[(4-thiophen-2-ylphenyl)methyl]azetidin-3-yl]oxybenzoic acid?
4-[1-[(4-thiophen-2-ylphenyl)methyl]azetidin-3-yl]oxybenzoic acid has a molecular weight of 365.45 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-thiophen-2-ylphenyl)methyl]azetidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 167900776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).