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

C28H28FNO4S — CID 58438674

IUPAC1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1sc(COc2cc(F)c3c(c2)OCC(CN2CC(C)C(C(=O)O)C2)=C3)cc1-c1ccccc1
InChIInChI=1S/C28H28FNO4S/c1-17-12-30(14-25(17)28(31)32)13-19-8-24-26(29)9-21(10-27(24)34-15-19)33-16-22-11-23(18(2)35-22)20-6-4-3-5-7-20/h3-11,17,25H,12-16H2,1-2H3,(H,31,32)
InChIKeyJSYPIPHJQQCQPI-UHFFFAOYSA-N
MW493.60 g/mol
LogP5.87
Rot. Bonds7

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

1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 58438674) has the molecular formula C28H28FNO4S and a molecular weight of 493.60 g/mol. Its IUPAC name is 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID58438674
Molecular FormulaC28H28FNO4S
Molecular Weight493.60 g/mol
Exact Mass493.17
IUPAC Name1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1sc(COc2cc(F)c3c(c2)OCC(CN2CC(C)C(C(=O)O)C2)=C3)cc1-c1ccccc1
InChIInChI=1S/C28H28FNO4S/c1-17-12-30(14-25(17)28(31)32)13-19-8-24-26(29)9-21(10-27(24)34-15-19)33-16-22-11-23(18(2)35-22)20-6-4-3-5-7-20/h3-11,17,25H,12-16H2,1-2H3,(H,31,32)
InChIKeyJSYPIPHJQQCQPI-UHFFFAOYSA-N
XLogP5.87
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-((4-Phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)pyrrolidine-3-carboxylic acid
CID 10195325
1-[[3-Methyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 10217376
3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 56601776
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
1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 58438886
3-fluoro-1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid
CID 58438909
(1S,5S)-3-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 58438934
1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-methylazetidine-3-carboxylic acid
CID 58438940
1-[[7-[[5-ethyl-4-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid
CID 58438972

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]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid (CID 58438674) is 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-4-methylpyrrolidine-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]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid is Cc1sc(COc2cc(F)c3c(c2)OCC(CN2CC(C)C(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]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is JSYPIPHJQQCQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO4S/c1-17-12-30(14-25(17)28(31)32)13-19-8-24-26(29)9-21(10-27(24)34-15-19)33-16-22-11-23(18(2)35-22)20-6-4-3-5-7-20/h3-11,17,25H,12-16H2,1-2H3,(H,31,32).
What are the key properties of 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 493.60 g/mol, XLogP of 5.87, 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]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58438674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).