3-(carboxymethoxy)-4-chloro-5-[3-[(2,2-dimethylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid

C20H23ClN2O5S — CID 176987850

IUPAC3-(carboxymethoxy)-4-chloro-5-[3-[(2,2-dimethylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid
SMILESCC1(C)CC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)CCN1
InChIInChI=1S/C20H23ClN2O5S/c1-20(2)9-13(6-7-22-20)23-12-5-3-4-11(8-12)17-15(21)16(28-10-14(24)25)18(29-17)19(26)27/h3-5,8,13,22-23H,6-7,9-10H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyIXAKQXLUHTVSBZ-UHFFFAOYSA-N
MW438.93 g/mol
LogP4.17
Rot. Bonds7

About 3-(carboxymethoxy)-4-chloro-5-[3-[(2,2-dimethylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-[(2,2-dimethylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 176987850) has the molecular formula C20H23ClN2O5S and a molecular weight of 438.93 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[(2,2-dimethylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-[3-[(2,2-dimethylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid
PubChem CID176987850
Molecular FormulaC20H23ClN2O5S
Molecular Weight438.93 g/mol
Exact Mass438.10
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-[(2,2-dimethylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid
SMILESCC1(C)CC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)CCN1
InChIInChI=1S/C20H23ClN2O5S/c1-20(2)9-13(6-7-22-20)23-12-5-3-4-11(8-12)17-15(21)16(28-10-14(24)25)18(29-17)19(26)27/h3-5,8,13,22-23H,6-7,9-10H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyIXAKQXLUHTVSBZ-UHFFFAOYSA-N
XLogP4.17
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-(carboxymethoxy)-4-chloro-5-[3-[(2,2-dimethylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

3-(carboxymethoxy)-4-chloro-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68834862
3-(carboxymethoxy)-4-chloro-5-[3-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid
CID 68835541
3-(carboxymethoxy)-4-chloro-5-[3-[[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68834869
3-(carboxymethoxy)-4-chloro-5-[3-[[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68838037
5-[3-[[1-[(2-acetamidophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
CID 68833251
3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-2,2-dimethyl-1-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carbonyl]amino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 175862052
2-[4-chloro-5-[3-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid
CID 68837556
3-(carboxymethoxy)-4-chloro-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 68835029
3-(carboxymethoxy)-4-chloro-5-[3-(3,3,3-trifluoropropanoylamino)phenyl]thiophene-2-carboxylic acid
CID 68834522
3-(carboxymethoxy)-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68836012
5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-ethoxythiophene-2-carboxylic acid;formic acid
CID 167471646
3-(carboxymethoxy)-4-chloro-5-[3-[[2-(N-methoxyanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid
CID 87593102

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[(2,2-dimethylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[(2,2-dimethylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid (CID 176987850) is 3-(carboxymethoxy)-4-chloro-5-[3-[(2,2-dimethylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[(2,2-dimethylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[(2,2-dimethylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid is CC1(C)CC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)CCN1.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[(2,2-dimethylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is IXAKQXLUHTVSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O5S/c1-20(2)9-13(6-7-22-20)23-12-5-3-4-11(8-12)17-15(21)16(28-10-14(24)25)18(29-17)19(26)27/h3-5,8,13,22-23H,6-7,9-10H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[(2,2-dimethylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-[3-[(2,2-dimethylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 438.93 g/mol, XLogP of 4.17, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-chloro-5-[3-[(2,2-dimethylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 176987850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).