3-(carboxymethoxy)-4-methyl-5-[3-[(3-methyl-3,3a-dihydro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid

C22H22N2O7S — CID 68833845

IUPAC3-(carboxymethoxy)-4-methyl-5-[3-[(3-methyl-3,3a-dihydro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid
SMILESCc1c(-c2cccc(OCC3=CC4C(C)NON4C=C3)c2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C22H22N2O7S/c1-12-19(30-11-18(25)26)21(22(27)28)32-20(12)15-4-3-5-16(9-15)29-10-14-6-7-24-17(8-14)13(2)23-31-24/h3-9,13,17,23H,10-11H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyMMWHPVWUFSVKNF-UHFFFAOYSA-N
MW458.49 g/mol
LogP3.23
Rot. Bonds8

About 3-(carboxymethoxy)-4-methyl-5-[3-[(3-methyl-3,3a-dihydro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-methyl-5-[3-[(3-methyl-3,3a-dihydro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid (PubChem CID 68833845) has the molecular formula C22H22N2O7S and a molecular weight of 458.49 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-methyl-5-[3-[(3-methyl-3,3a-dihydro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-methyl-5-[3-[(3-methyl-3,3a-dihydro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid
PubChem CID68833845
Molecular FormulaC22H22N2O7S
Molecular Weight458.49 g/mol
Exact Mass458.11
IUPAC Name3-(carboxymethoxy)-4-methyl-5-[3-[(3-methyl-3,3a-dihydro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid
SMILESCc1c(-c2cccc(OCC3=CC4C(C)NON4C=C3)c2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C22H22N2O7S/c1-12-19(30-11-18(25)26)21(22(27)28)32-20(12)15-4-3-5-16(9-15)29-10-14-6-7-24-17(8-14)13(2)23-31-24/h3-9,13,17,23H,10-11H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyMMWHPVWUFSVKNF-UHFFFAOYSA-N
XLogP3.23
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-(carboxymethoxy)-4-methyl-5-[3-[(3-methyl-3,3a-dihydro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-methyl-5-[3-[(3-methyl-3,3a-dihydro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-methyl-5-[3-[(3-methyl-3,3a-dihydro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid (CID 68833845) is 3-(carboxymethoxy)-4-methyl-5-[3-[(3-methyl-3,3a-dihydro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-methyl-5-[3-[(3-methyl-3,3a-dihydro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-methyl-5-[3-[(3-methyl-3,3a-dihydro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid is Cc1c(-c2cccc(OCC3=CC4C(C)NON4C=C3)c2)sc(C(=O)O)c1OCC(=O)O.
What is the InChIKey of 3-(carboxymethoxy)-4-methyl-5-[3-[(3-methyl-3,3a-dihydro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid?
The InChIKey is MMWHPVWUFSVKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7S/c1-12-19(30-11-18(25)26)21(22(27)28)32-20(12)15-4-3-5-16(9-15)29-10-14-6-7-24-17(8-14)13(2)23-31-24/h3-9,13,17,23H,10-11H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 3-(carboxymethoxy)-4-methyl-5-[3-[(3-methyl-3,3a-dihydro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-methyl-5-[3-[(3-methyl-3,3a-dihydro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid has a molecular weight of 458.49 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-methyl-5-[3-[(3-methyl-3,3a-dihydro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68833845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).