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

C28H28FNO4S — CID 58439091

IUPAC1-[[7-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1sc(COc2cc(F)c3c(c2)OCC(CN2CCC(C(=O)O)C2)=C3)c(C)c1-c1ccccc1
InChIInChI=1S/C28H28FNO4S/c1-17-26(35-18(2)27(17)20-6-4-3-5-7-20)16-33-22-11-24(29)23-10-19(15-34-25(23)12-22)13-30-9-8-21(14-30)28(31)32/h3-7,10-12,21H,8-9,13-16H2,1-2H3,(H,31,32)
InChIKeyACFNJRPSIQPFOT-UHFFFAOYSA-N
MW493.60 g/mol
LogP5.93
Rot. Bonds7

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

1-[[7-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 58439091) has the molecular formula C28H28FNO4S and a molecular weight of 493.60 g/mol. Its IUPAC name is 1-[[7-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[7-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID58439091
Molecular FormulaC28H28FNO4S
Molecular Weight493.60 g/mol
Exact Mass493.17
IUPAC Name1-[[7-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1sc(COc2cc(F)c3c(c2)OCC(CN2CCC(C(=O)O)C2)=C3)c(C)c1-c1ccccc1
InChIInChI=1S/C28H28FNO4S/c1-17-26(35-18(2)27(17)20-6-4-3-5-7-20)16-33-22-11-24(29)23-10-19(15-34-25(23)12-22)13-30-9-8-21(14-30)28(31)32/h3-7,10-12,21H,8-9,13-16H2,1-2H3,(H,31,32)
InChIKeyACFNJRPSIQPFOT-UHFFFAOYSA-N
XLogP5.93
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 ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[7-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid (CID 58439091) is 1-[[7-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]pyrrolidine-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]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[7-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1sc(COc2cc(F)c3c(c2)OCC(CN2CCC(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]pyrrolidine-3-carboxylic acid?
The InChIKey is ACFNJRPSIQPFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO4S/c1-17-26(35-18(2)27(17)20-6-4-3-5-7-20)16-33-22-11-24(29)23-10-19(15-34-25(23)12-22)13-30-9-8-21(14-30)28(31)32/h3-7,10-12,21H,8-9,13-16H2,1-2H3,(H,31,32).
What are the key properties of 1-[[7-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid?
1-[[7-[(3,5-dimethyl-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 5.93, 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]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58439091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).