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

C28H28FNO4S — CID 58438886

IUPAC1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1sc(COc2cc(F)c3c(c2)OCC(CN2CCC(C)(C(=O)O)C2)=C3)cc1-c1ccccc1
InChIInChI=1S/C28H28FNO4S/c1-18-23(20-6-4-3-5-7-20)13-22(35-18)16-33-21-11-25(29)24-10-19(15-34-26(24)12-21)14-30-9-8-28(2,17-30)27(31)32/h3-7,10-13H,8-9,14-17H2,1-2H3,(H,31,32)
InChIKeyLDDCCFKYTJCGJQ-UHFFFAOYSA-N
MW493.60 g/mol
LogP6.01
Rot. Bonds7

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

1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 58438886) 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]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID58438886
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]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1sc(COc2cc(F)c3c(c2)OCC(CN2CCC(C)(C(=O)O)C2)=C3)cc1-c1ccccc1
InChIInChI=1S/C28H28FNO4S/c1-18-23(20-6-4-3-5-7-20)13-22(35-18)16-33-21-11-25(29)24-10-19(15-34-26(24)12-21)14-30-9-8-28(2,17-30)27(31)32/h3-7,10-13H,8-9,14-17H2,1-2H3,(H,31,32)
InChIKeyLDDCCFKYTJCGJQ-UHFFFAOYSA-N
XLogP6.01
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 ≤ 56.01
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]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 58438886) is 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-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]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1sc(COc2cc(F)c3c(c2)OCC(CN2CCC(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]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is LDDCCFKYTJCGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO4S/c1-18-23(20-6-4-3-5-7-20)13-22(35-18)16-33-21-11-25(29)24-10-19(15-34-26(24)12-21)14-30-9-8-28(2,17-30)27(31)32/h3-7,10-13H,8-9,14-17H2,1-2H3,(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]-3-methylpyrrolidine-3-carboxylic acid?
1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 493.60 g/mol, XLogP of 6.01, 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]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58438886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).