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

C27H26FNO4S — CID 58438798

IUPAC1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1sc(COc2cc(F)c3c(c2)OCC(CN2CCC(C(=O)O)C2)=C3)cc1-c1ccccc1
InChIInChI=1S/C27H26FNO4S/c1-17-23(19-5-3-2-4-6-19)12-22(34-17)16-32-21-10-25(28)24-9-18(15-33-26(24)11-21)13-29-8-7-20(14-29)27(30)31/h2-6,9-12,20H,7-8,13-16H2,1H3,(H,30,31)
InChIKeyBTHPYLQTNZVSAJ-UHFFFAOYSA-N
MW479.57 g/mol
LogP5.62
Rot. Bonds7

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

1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 58438798) has the molecular formula C27H26FNO4S and a molecular weight of 479.57 g/mol. Its IUPAC name is 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID58438798
Molecular FormulaC27H26FNO4S
Molecular Weight479.57 g/mol
Exact Mass479.16
IUPAC Name1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1sc(COc2cc(F)c3c(c2)OCC(CN2CCC(C(=O)O)C2)=C3)cc1-c1ccccc1
InChIInChI=1S/C27H26FNO4S/c1-17-23(19-5-3-2-4-6-19)12-22(34-17)16-32-21-10-25(28)24-9-18(15-33-26(24)11-21)13-29-8-7-20(14-29)27(30)31/h2-6,9-12,20H,7-8,13-16H2,1H3,(H,30,31)
InChIKeyBTHPYLQTNZVSAJ-UHFFFAOYSA-N
XLogP5.62
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid (CID 58438798) is 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-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]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1sc(COc2cc(F)c3c(c2)OCC(CN2CCC(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]pyrrolidine-3-carboxylic acid?
The InChIKey is BTHPYLQTNZVSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO4S/c1-17-23(19-5-3-2-4-6-19)12-22(34-17)16-32-21-10-25(28)24-9-18(15-33-26(24)11-21)13-29-8-7-20(14-29)27(30)31/h2-6,9-12,20H,7-8,13-16H2,1H3,(H,30,31).
What are the key properties of 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid?
1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 479.57 g/mol, XLogP of 5.62, 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]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58438798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).