3-(carboxymethoxy)-5-[3-[(3-fluorophenyl)methylamino]phenyl]-4-methylthiophene-2-carboxylic acid

C21H18FNO5S — CID 68834095

IUPAC3-(carboxymethoxy)-5-[3-[(3-fluorophenyl)methylamino]phenyl]-4-methylthiophene-2-carboxylic acid
SMILESCc1c(-c2cccc(NCc3cccc(F)c3)c2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C21H18FNO5S/c1-12-18(28-11-17(24)25)20(21(26)27)29-19(12)14-5-3-7-16(9-14)23-10-13-4-2-6-15(22)8-13/h2-9,23H,10-11H2,1H3,(H,24,25)(H,26,27)
InChIKeyMWOSDVLYLBTGNX-UHFFFAOYSA-N
MW415.44 g/mol
LogP4.64
Rot. Bonds8

About 3-(carboxymethoxy)-5-[3-[(3-fluorophenyl)methylamino]phenyl]-4-methylthiophene-2-carboxylic acid

3-(carboxymethoxy)-5-[3-[(3-fluorophenyl)methylamino]phenyl]-4-methylthiophene-2-carboxylic acid (PubChem CID 68834095) has the molecular formula C21H18FNO5S and a molecular weight of 415.44 g/mol. Its IUPAC name is 3-(carboxymethoxy)-5-[3-[(3-fluorophenyl)methylamino]phenyl]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-5-[3-[(3-fluorophenyl)methylamino]phenyl]-4-methylthiophene-2-carboxylic acid
PubChem CID68834095
Molecular FormulaC21H18FNO5S
Molecular Weight415.44 g/mol
Exact Mass415.09
IUPAC Name3-(carboxymethoxy)-5-[3-[(3-fluorophenyl)methylamino]phenyl]-4-methylthiophene-2-carboxylic acid
SMILESCc1c(-c2cccc(NCc3cccc(F)c3)c2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C21H18FNO5S/c1-12-18(28-11-17(24)25)20(21(26)27)29-19(12)14-5-3-7-16(9-14)23-10-13-4-2-6-15(22)8-13/h2-9,23H,10-11H2,1H3,(H,24,25)(H,26,27)
InChIKeyMWOSDVLYLBTGNX-UHFFFAOYSA-N
XLogP4.64
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-5-[3-[(3-fluorophenyl)methylamino]phenyl]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-5-[3-[(3-fluorophenyl)methylamino]phenyl]-4-methylthiophene-2-carboxylic acid (CID 68834095) is 3-(carboxymethoxy)-5-[3-[(3-fluorophenyl)methylamino]phenyl]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-5-[3-[(3-fluorophenyl)methylamino]phenyl]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-5-[3-[(3-fluorophenyl)methylamino]phenyl]-4-methylthiophene-2-carboxylic acid is Cc1c(-c2cccc(NCc3cccc(F)c3)c2)sc(C(=O)O)c1OCC(=O)O.
What is the InChIKey of 3-(carboxymethoxy)-5-[3-[(3-fluorophenyl)methylamino]phenyl]-4-methylthiophene-2-carboxylic acid?
The InChIKey is MWOSDVLYLBTGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO5S/c1-12-18(28-11-17(24)25)20(21(26)27)29-19(12)14-5-3-7-16(9-14)23-10-13-4-2-6-15(22)8-13/h2-9,23H,10-11H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 3-(carboxymethoxy)-5-[3-[(3-fluorophenyl)methylamino]phenyl]-4-methylthiophene-2-carboxylic acid?
3-(carboxymethoxy)-5-[3-[(3-fluorophenyl)methylamino]phenyl]-4-methylthiophene-2-carboxylic acid has a molecular weight of 415.44 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-5-[3-[(3-fluorophenyl)methylamino]phenyl]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 68834095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).