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

C26H31ClN2O7S — CID 68835656

IUPAC3-(carboxymethoxy)-4-chloro-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(OCC3CCN(C(=O)NC4CCCCC4)CC3)c2)c1Cl
InChIInChI=1S/C26H31ClN2O7S/c27-21-22(36-15-20(30)31)24(25(32)33)37-23(21)17-5-4-8-19(13-17)35-14-16-9-11-29(12-10-16)26(34)28-18-6-2-1-3-7-18/h4-5,8,13,16,18H,1-3,6-7,9-12,14-15H2,(H,28,34)(H,30,31)(H,32,33)
InChIKeyKZXQYHAJOJSGJJ-UHFFFAOYSA-N
MW551.06 g/mol
LogP5.36
Rot. Bonds9

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

3-(carboxymethoxy)-4-chloro-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid (PubChem CID 68835656) has the molecular formula C26H31ClN2O7S and a molecular weight of 551.06 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid
PubChem CID68835656
Molecular FormulaC26H31ClN2O7S
Molecular Weight551.06 g/mol
Exact Mass550.15
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(OCC3CCN(C(=O)NC4CCCCC4)CC3)c2)c1Cl
InChIInChI=1S/C26H31ClN2O7S/c27-21-22(36-15-20(30)31)24(25(32)33)37-23(21)17-5-4-8-19(13-17)35-14-16-9-11-29(12-10-16)26(34)28-18-6-2-1-3-7-18/h4-5,8,13,16,18H,1-3,6-7,9-12,14-15H2,(H,28,34)(H,30,31)(H,32,33)
InChIKeyKZXQYHAJOJSGJJ-UHFFFAOYSA-N
XLogP5.36
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.06
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid (CID 68835656) is 3-(carboxymethoxy)-4-chloro-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(OCC3CCN(C(=O)NC4CCCCC4)CC3)c2)c1Cl.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid?
The InChIKey is KZXQYHAJOJSGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O7S/c27-21-22(36-15-20(30)31)24(25(32)33)37-23(21)17-5-4-8-19(13-17)35-14-16-9-11-29(12-10-16)26(34)28-18-6-2-1-3-7-18/h4-5,8,13,16,18H,1-3,6-7,9-12,14-15H2,(H,28,34)(H,30,31)(H,32,33).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid has a molecular weight of 551.06 g/mol, XLogP of 5.36, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68835656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).