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

C21H25ClN2O7S2 — CID 68835541

IUPAC3-(carboxymethoxy)-4-chloro-5-[3-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid
SMILESCCCS(=O)(=O)N1CCC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)CC1
InChIInChI=1S/C21H25ClN2O7S2/c1-2-10-33(29,30)24-8-6-14(7-9-24)23-15-5-3-4-13(11-15)19-17(22)18(31-12-16(25)26)20(32-19)21(27)28/h3-5,11,14,23H,2,6-10,12H2,1H3,(H,25,26)(H,27,28)
InChIKeyBOKXYKRQBSVODX-UHFFFAOYSA-N
MW517.03 g/mol
LogP3.85
Rot. Bonds10

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

3-(carboxymethoxy)-4-chloro-5-[3-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 68835541) has the molecular formula C21H25ClN2O7S2 and a molecular weight of 517.03 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-[3-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid
PubChem CID68835541
Molecular FormulaC21H25ClN2O7S2
Molecular Weight517.03 g/mol
Exact Mass516.08
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid
SMILESCCCS(=O)(=O)N1CCC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)CC1
InChIInChI=1S/C21H25ClN2O7S2/c1-2-10-33(29,30)24-8-6-14(7-9-24)23-15-5-3-4-13(11-15)19-17(22)18(31-12-16(25)26)20(32-19)21(27)28/h3-5,11,14,23H,2,6-10,12H2,1H3,(H,25,26)(H,27,28)
InChIKeyBOKXYKRQBSVODX-UHFFFAOYSA-N
XLogP3.85
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.03
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
3-(carboxymethoxy)-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68836012
5-[3-[[1-[(2-acetamidophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
CID 68833251
2-[4-chloro-5-[3-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid
CID 68837556
4-bromo-3-(carboxymethoxy)-5-[3-[[1-[(2,3-dichlorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68833413
3-(carboxymethoxy)-4-chloro-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68834862
2-[5-[3-[[1-[(3-aminocyclohexa-1,3,4,5-tetraen-1-yl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid
CID 167470602
3-(carboxymethoxy)-5-[3-[[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68835039
3-(carboxymethoxy)-4-chloro-5-[3-[(2,2-dimethylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid
CID 176987850
4-bromo-3-(carboxymethoxy)-5-[3-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68834291
3-(carboxymethoxy)-4-methyl-5-[3-[[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68833282

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid (CID 68835541) is 3-(carboxymethoxy)-4-chloro-5-[3-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid is CCCS(=O)(=O)N1CCC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)CC1.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is BOKXYKRQBSVODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O7S2/c1-2-10-33(29,30)24-8-6-14(7-9-24)23-15-5-3-4-13(11-15)19-17(22)18(31-12-16(25)26)20(32-19)21(27)28/h3-5,11,14,23H,2,6-10,12H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-[3-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 517.03 g/mol, XLogP of 3.85, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-chloro-5-[3-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68835541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).