3-(carboxymethoxy)-4-chloro-5-[3-[(3-methyl-3,3a,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid

C21H21ClN2O7S — CID 91141611

IUPAC3-(carboxymethoxy)-4-chloro-5-[3-[(3-methyl-3,3a,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid
SMILESCC1NOC2=CCN(COc3cccc(-c4sc(C(=O)O)c(OCC(=O)O)c4Cl)c3)CC21
InChIInChI=1S/C21H21ClN2O7S/c1-11-14-8-24(6-5-15(14)31-23-11)10-30-13-4-2-3-12(7-13)19-17(22)18(29-9-16(25)26)20(32-19)21(27)28/h2-5,7,11,14,23H,6,8-10H2,1H3,(H,25,26)(H,27,28)
InChIKeyWJUXFFFWOBTKJV-UHFFFAOYSA-N
MW480.93 g/mol
LogP3.31
Rot. Bonds8

About 3-(carboxymethoxy)-4-chloro-5-[3-[(3-methyl-3,3a,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-[(3-methyl-3,3a,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid (PubChem CID 91141611) has the molecular formula C21H21ClN2O7S and a molecular weight of 480.93 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[(3-methyl-3,3a,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-[3-[(3-methyl-3,3a,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid
PubChem CID91141611
Molecular FormulaC21H21ClN2O7S
Molecular Weight480.93 g/mol
Exact Mass480.08
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-[(3-methyl-3,3a,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid
SMILESCC1NOC2=CCN(COc3cccc(-c4sc(C(=O)O)c(OCC(=O)O)c4Cl)c3)CC21
InChIInChI=1S/C21H21ClN2O7S/c1-11-14-8-24(6-5-15(14)31-23-11)10-30-13-4-2-3-12(7-13)19-17(22)18(29-9-16(25)26)20(32-19)21(27)28/h2-5,7,11,14,23H,6,8-10H2,1H3,(H,25,26)(H,27,28)
InChIKeyWJUXFFFWOBTKJV-UHFFFAOYSA-N
XLogP3.31
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-(carboxymethoxy)-4-chloro-5-[3-[(3-methyl-3,3a,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]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,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[(3-methyl-3,3a,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid (CID 91141611) is 3-(carboxymethoxy)-4-chloro-5-[3-[(3-methyl-3,3a,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]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,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[(3-methyl-3,3a,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid is CC1NOC2=CCN(COc3cccc(-c4sc(C(=O)O)c(OCC(=O)O)c4Cl)c3)CC21.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[(3-methyl-3,3a,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid?
The InChIKey is WJUXFFFWOBTKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O7S/c1-11-14-8-24(6-5-15(14)31-23-11)10-30-13-4-2-3-12(7-13)19-17(22)18(29-9-16(25)26)20(32-19)21(27)28/h2-5,7,11,14,23H,6,8-10H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[(3-methyl-3,3a,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-[3-[(3-methyl-3,3a,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid has a molecular weight of 480.93 g/mol, XLogP of 3.31, 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,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 91141611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).