1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid

C26H24FNO4S — CID 58438984

IUPAC1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid
SMILESCc1sc(COc2cc(F)c3c(c2)OCC(CN2CC(C(=O)O)C2)=C3)cc1-c1ccccc1
InChIInChI=1S/C26H24FNO4S/c1-16-22(18-5-3-2-4-6-18)10-21(33-16)15-31-20-8-24(27)23-7-17(14-32-25(23)9-20)11-28-12-19(13-28)26(29)30/h2-10,19H,11-15H2,1H3,(H,29,30)
InChIKeyKOYHTRVSJNXAKA-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.23
Rot. Bonds7

About 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid

1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 58438984) has the molecular formula C26H24FNO4S and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid
PubChem CID58438984
Molecular FormulaC26H24FNO4S
Molecular Weight465.55 g/mol
Exact Mass465.14
IUPAC Name1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid
SMILESCc1sc(COc2cc(F)c3c(c2)OCC(CN2CC(C(=O)O)C2)=C3)cc1-c1ccccc1
InChIInChI=1S/C26H24FNO4S/c1-16-22(18-5-3-2-4-6-18)10-21(33-16)15-31-20-8-24(27)23-7-17(14-32-25(23)9-20)11-28-12-19(13-28)26(29)30/h2-10,19H,11-15H2,1H3,(H,29,30)
InChIKeyKOYHTRVSJNXAKA-UHFFFAOYSA-N
XLogP5.23
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-((4-Phenyl-5-trifluoromethyl-2-thienyl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 10127475
1-(3-Methyl-4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 10288527
1-(3-Fluoro-4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 11248292
1-(3-Ethyl-4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 11271470
1-(3,5-Dimethyl-4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 11408903
3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 56601776
1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 58438674
3-(Fluoromethyl)-1-[[1-methyl-6-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 58438696
1-[[7-[(5-ethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid
CID 58438714
1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid
CID 58438798
1-[[7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 58438803
1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 58438880

Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid (CID 58438984) is 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid is Cc1sc(COc2cc(F)c3c(c2)OCC(CN2CC(C(=O)O)C2)=C3)cc1-c1ccccc1.
What is the InChIKey of 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is KOYHTRVSJNXAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO4S/c1-16-22(18-5-3-2-4-6-18)10-21(33-16)15-31-20-8-24(27)23-7-17(14-32-25(23)9-20)11-28-12-19(13-28)26(29)30/h2-10,19H,11-15H2,1H3,(H,29,30).
What are the key properties of 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid?
1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 465.55 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 58438984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).