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

C22H25ClN2O7S — CID 68832195

IUPAC3-(carboxymethoxy)-4-chloro-5-[3-[[1-(ethylcarbamoyl)piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid
SMILESCCNC(=O)N1CCC(COc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)CC1
InChIInChI=1S/C22H25ClN2O7S/c1-2-24-22(30)25-8-6-13(7-9-25)11-31-15-5-3-4-14(10-15)19-17(23)18(32-12-16(26)27)20(33-19)21(28)29/h3-5,10,13H,2,6-9,11-12H2,1H3,(H,24,30)(H,26,27)(H,28,29)
InChIKeyRKYWBXCSABAGEX-UHFFFAOYSA-N
MW496.97 g/mol
LogP4.05
Rot. Bonds9

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

3-(carboxymethoxy)-4-chloro-5-[3-[[1-(ethylcarbamoyl)piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid (PubChem CID 68832195) has the molecular formula C22H25ClN2O7S and a molecular weight of 496.97 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[[1-(ethylcarbamoyl)piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-[3-[[1-(ethylcarbamoyl)piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid
PubChem CID68832195
Molecular FormulaC22H25ClN2O7S
Molecular Weight496.97 g/mol
Exact Mass496.11
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-[[1-(ethylcarbamoyl)piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid
SMILESCCNC(=O)N1CCC(COc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)CC1
InChIInChI=1S/C22H25ClN2O7S/c1-2-24-22(30)25-8-6-13(7-9-25)11-31-15-5-3-4-14(10-15)19-17(23)18(32-12-16(26)27)20(33-19)21(28)29/h3-5,10,13H,2,6-9,11-12H2,1H3,(H,24,30)(H,26,27)(H,28,29)
InChIKeyRKYWBXCSABAGEX-UHFFFAOYSA-N
XLogP4.05
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(carboxymethoxy)-4-chloro-5-[3-[[1-(ethylcarbamoyl)piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-(ethylcarbamoyl)piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-(ethylcarbamoyl)piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid (CID 68832195) is 3-(carboxymethoxy)-4-chloro-5-[3-[[1-(ethylcarbamoyl)piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-(ethylcarbamoyl)piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-(ethylcarbamoyl)piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid is CCNC(=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-(ethylcarbamoyl)piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid?
The InChIKey is RKYWBXCSABAGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O7S/c1-2-24-22(30)25-8-6-13(7-9-25)11-31-15-5-3-4-14(10-15)19-17(23)18(32-12-16(26)27)20(33-19)21(28)29/h3-5,10,13H,2,6-9,11-12H2,1H3,(H,24,30)(H,26,27)(H,28,29).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-(ethylcarbamoyl)piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-[3-[[1-(ethylcarbamoyl)piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid has a molecular weight of 496.97 g/mol, XLogP of 4.05, 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-(ethylcarbamoyl)piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68832195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).