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

C21H19ClN2O7S — CID 68835109

IUPAC3-(carboxymethoxy)-4-chloro-5-[3-[(3-methyl-3,3a-dihydro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid
SMILESCC1NON2C=CC(COc3cccc(-c4sc(C(=O)O)c(OCC(=O)O)c4Cl)c3)=CC12
InChIInChI=1S/C21H19ClN2O7S/c1-11-15-7-12(5-6-24(15)31-23-11)9-29-14-4-2-3-13(8-14)19-17(22)18(30-10-16(25)26)20(32-19)21(27)28/h2-8,11,15,23H,9-10H2,1H3,(H,25,26)(H,27,28)
InChIKeyCHRDZDNTYPHJEB-UHFFFAOYSA-N
MW478.91 g/mol
LogP3.57
Rot. Bonds8

About 3-(carboxymethoxy)-4-chloro-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-chloro-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 68835109) has the molecular formula C21H19ClN2O7S and a molecular weight of 478.91 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-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-chloro-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 CID68835109
Molecular FormulaC21H19ClN2O7S
Molecular Weight478.91 g/mol
Exact Mass478.06
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-[(3-methyl-3,3a-dihydro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid
SMILESCC1NON2C=CC(COc3cccc(-c4sc(C(=O)O)c(OCC(=O)O)c4Cl)c3)=CC12
InChIInChI=1S/C21H19ClN2O7S/c1-11-15-7-12(5-6-24(15)31-23-11)9-29-14-4-2-3-13(8-14)19-17(22)18(30-10-16(25)26)20(32-19)21(27)28/h2-8,11,15,23H,9-10H2,1H3,(H,25,26)(H,27,28)
InChIKeyCHRDZDNTYPHJEB-UHFFFAOYSA-N
XLogP3.57
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.91
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-(carboxymethoxy)-4-chloro-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-chloro-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-chloro-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 68835109) is 3-(carboxymethoxy)-4-chloro-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-chloro-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-chloro-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 CC1NON2C=CC(COc3cccc(-c4sc(C(=O)O)c(OCC(=O)O)c4Cl)c3)=CC12.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-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 CHRDZDNTYPHJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O7S/c1-11-15-7-12(5-6-24(15)31-23-11)9-29-14-4-2-3-13(8-14)19-17(22)18(30-10-16(25)26)20(32-19)21(27)28/h2-8,11,15,23H,9-10H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 3-(carboxymethoxy)-4-chloro-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-chloro-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 478.91 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-chloro-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 68835109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).