3-(carboxymethoxy)-4-chloro-5-[3-[(1-methoxycarbonylpiperidin-4-yl)methoxy]phenyl]thiophene-2-carboxylic acid

C21H22ClNO8S — CID 68832907

IUPAC3-(carboxymethoxy)-4-chloro-5-[3-[(1-methoxycarbonylpiperidin-4-yl)methoxy]phenyl]thiophene-2-carboxylic acid
SMILESCOC(=O)N1CCC(COc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)CC1
InChIInChI=1S/C21H22ClNO8S/c1-29-21(28)23-7-5-12(6-8-23)10-30-14-4-2-3-13(9-14)18-16(22)17(31-11-15(24)25)19(32-18)20(26)27/h2-4,9,12H,5-8,10-11H2,1H3,(H,24,25)(H,26,27)
InChIKeyKUVBIVZHRCFIIB-UHFFFAOYSA-N
MW483.93 g/mol
LogP4.09
Rot. Bonds8

About 3-(carboxymethoxy)-4-chloro-5-[3-[(1-methoxycarbonylpiperidin-4-yl)methoxy]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-[(1-methoxycarbonylpiperidin-4-yl)methoxy]phenyl]thiophene-2-carboxylic acid (PubChem CID 68832907) has the molecular formula C21H22ClNO8S and a molecular weight of 483.93 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[(1-methoxycarbonylpiperidin-4-yl)methoxy]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-[3-[(1-methoxycarbonylpiperidin-4-yl)methoxy]phenyl]thiophene-2-carboxylic acid
PubChem CID68832907
Molecular FormulaC21H22ClNO8S
Molecular Weight483.93 g/mol
Exact Mass483.08
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-[(1-methoxycarbonylpiperidin-4-yl)methoxy]phenyl]thiophene-2-carboxylic acid
SMILESCOC(=O)N1CCC(COc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)CC1
InChIInChI=1S/C21H22ClNO8S/c1-29-21(28)23-7-5-12(6-8-23)10-30-14-4-2-3-13(9-14)18-16(22)17(31-11-15(24)25)19(32-18)20(26)27/h2-4,9,12H,5-8,10-11H2,1H3,(H,24,25)(H,26,27)
InChIKeyKUVBIVZHRCFIIB-UHFFFAOYSA-N
XLogP4.09
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[(1-methoxycarbonylpiperidin-4-yl)methoxy]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[(1-methoxycarbonylpiperidin-4-yl)methoxy]phenyl]thiophene-2-carboxylic acid (CID 68832907) is 3-(carboxymethoxy)-4-chloro-5-[3-[(1-methoxycarbonylpiperidin-4-yl)methoxy]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[(1-methoxycarbonylpiperidin-4-yl)methoxy]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[(1-methoxycarbonylpiperidin-4-yl)methoxy]phenyl]thiophene-2-carboxylic acid is COC(=O)N1CCC(COc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)CC1.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[(1-methoxycarbonylpiperidin-4-yl)methoxy]phenyl]thiophene-2-carboxylic acid?
The InChIKey is KUVBIVZHRCFIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO8S/c1-29-21(28)23-7-5-12(6-8-23)10-30-14-4-2-3-13(9-14)18-16(22)17(31-11-15(24)25)19(32-18)20(26)27/h2-4,9,12H,5-8,10-11H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[(1-methoxycarbonylpiperidin-4-yl)methoxy]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-[3-[(1-methoxycarbonylpiperidin-4-yl)methoxy]phenyl]thiophene-2-carboxylic acid has a molecular weight of 483.93 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-chloro-5-[3-[(1-methoxycarbonylpiperidin-4-yl)methoxy]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68832907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).