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

C28H28FNO4S — CID 58438714

IUPAC1-[[7-[(5-ethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCCc1sc(COc2cc(F)c3c(c2)OCC(CN2CCC(C(=O)O)C2)=C3)cc1-c1ccccc1
InChIInChI=1S/C28H28FNO4S/c1-2-27-23(19-6-4-3-5-7-19)13-22(35-27)17-33-21-11-25(29)24-10-18(16-34-26(24)12-21)14-30-9-8-20(15-30)28(31)32/h3-7,10-13,20H,2,8-9,14-17H2,1H3,(H,31,32)
InChIKeyHDGRGYUEVSIDQG-UHFFFAOYSA-N
MW493.60 g/mol
LogP5.88
Rot. Bonds8

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

1-[[7-[(5-ethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 58438714) has the molecular formula C28H28FNO4S and a molecular weight of 493.60 g/mol. Its IUPAC name is 1-[[7-[(5-ethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[7-[(5-ethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID58438714
Molecular FormulaC28H28FNO4S
Molecular Weight493.60 g/mol
Exact Mass493.17
IUPAC Name1-[[7-[(5-ethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCCc1sc(COc2cc(F)c3c(c2)OCC(CN2CCC(C(=O)O)C2)=C3)cc1-c1ccccc1
InChIInChI=1S/C28H28FNO4S/c1-2-27-23(19-6-4-3-5-7-19)13-22(35-27)17-33-21-11-25(29)24-10-18(16-34-26(24)12-21)14-30-9-8-20(15-30)28(31)32/h3-7,10-13,20H,2,8-9,14-17H2,1H3,(H,31,32)
InChIKeyHDGRGYUEVSIDQG-UHFFFAOYSA-N
XLogP5.88
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 58438674
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-[[7-[(5-ethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[7-[(5-ethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid (CID 58438714) is 1-[[7-[(5-ethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[7-[(5-ethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[7-[(5-ethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid is CCc1sc(COc2cc(F)c3c(c2)OCC(CN2CCC(C(=O)O)C2)=C3)cc1-c1ccccc1.
What is the InChIKey of 1-[[7-[(5-ethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HDGRGYUEVSIDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO4S/c1-2-27-23(19-6-4-3-5-7-19)13-22(35-27)17-33-21-11-25(29)24-10-18(16-34-26(24)12-21)14-30-9-8-20(15-30)28(31)32/h3-7,10-13,20H,2,8-9,14-17H2,1H3,(H,31,32).
What are the key properties of 1-[[7-[(5-ethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid?
1-[[7-[(5-ethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 493.60 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-[(5-ethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58438714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).