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

C29H30FNO4S — CID 58438989

IUPAC1-[[7-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1sc(COc2cc(F)c3c(c2)OCC(CN2CCC(C)(C(=O)O)C2)=C3)c(C)c1-c1ccccc1
InChIInChI=1S/C29H30FNO4S/c1-18-26(36-19(2)27(18)21-7-5-4-6-8-21)16-34-22-12-24(30)23-11-20(15-35-25(23)13-22)14-31-10-9-29(3,17-31)28(32)33/h4-8,11-13H,9-10,14-17H2,1-3H3,(H,32,33)
InChIKeyZMFZIOOIIAKTDI-UHFFFAOYSA-N
MW507.63 g/mol
LogP6.32
Rot. Bonds7

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

1-[[7-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 58438989) has the molecular formula C29H30FNO4S and a molecular weight of 507.63 g/mol. Its IUPAC name is 1-[[7-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[7-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID58438989
Molecular FormulaC29H30FNO4S
Molecular Weight507.63 g/mol
Exact Mass507.19
IUPAC Name1-[[7-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1sc(COc2cc(F)c3c(c2)OCC(CN2CCC(C)(C(=O)O)C2)=C3)c(C)c1-c1ccccc1
InChIInChI=1S/C29H30FNO4S/c1-18-26(36-19(2)27(18)21-7-5-4-6-8-21)16-34-22-12-24(30)23-11-20(15-35-25(23)13-22)14-31-10-9-29(3,17-31)28(32)33/h4-8,11-13H,9-10,14-17H2,1-3H3,(H,32,33)
InChIKeyZMFZIOOIIAKTDI-UHFFFAOYSA-N
XLogP6.32
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[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-[[7-[[4-ethoxy-2-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 58438811
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-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[7-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 58438989) is 1-[[7-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[7-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[7-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1sc(COc2cc(F)c3c(c2)OCC(CN2CCC(C)(C(=O)O)C2)=C3)c(C)c1-c1ccccc1.
What is the InChIKey of 1-[[7-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ZMFZIOOIIAKTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO4S/c1-18-26(36-19(2)27(18)21-7-5-4-6-8-21)16-34-22-12-24(30)23-11-20(15-35-25(23)13-22)14-31-10-9-29(3,17-31)28(32)33/h4-8,11-13H,9-10,14-17H2,1-3H3,(H,32,33).
What are the key properties of 1-[[7-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[7-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 507.63 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58438989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).