3-(carboxymethoxy)-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-4-methylthiophene-2-carboxylic acid

C21H26N2O7S2 — CID 68836012

IUPAC3-(carboxymethoxy)-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
SMILESCCS(=O)(=O)N1CCC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3C)c2)CC1
InChIInChI=1S/C21H26N2O7S2/c1-3-32(28,29)23-9-7-15(8-10-23)22-16-6-4-5-14(11-16)19-13(2)18(30-12-17(24)25)20(31-19)21(26)27/h4-6,11,15,22H,3,7-10,12H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyAMICRIBQTNLMEF-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.11
Rot. Bonds9

About 3-(carboxymethoxy)-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-4-methylthiophene-2-carboxylic acid

3-(carboxymethoxy)-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-4-methylthiophene-2-carboxylic acid (PubChem CID 68836012) has the molecular formula C21H26N2O7S2 and a molecular weight of 482.58 g/mol. Its IUPAC name is 3-(carboxymethoxy)-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
PubChem CID68836012
Molecular FormulaC21H26N2O7S2
Molecular Weight482.58 g/mol
Exact Mass482.12
IUPAC Name3-(carboxymethoxy)-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
SMILESCCS(=O)(=O)N1CCC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3C)c2)CC1
InChIInChI=1S/C21H26N2O7S2/c1-3-32(28,29)23-9-7-15(8-10-23)22-16-6-4-5-14(11-16)19-13(2)18(30-12-17(24)25)20(31-19)21(26)27/h4-6,11,15,22H,3,7-10,12H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyAMICRIBQTNLMEF-UHFFFAOYSA-N
XLogP3.11
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(carboxymethoxy)-4-methyl-5-[3-[[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68833282
3-(carboxymethoxy)-4-chloro-5-[3-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid
CID 68835541
3-(carboxymethoxy)-5-[3-[[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68835039
2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-2-propan-2-yloxycarbonylthiophen-3-yl]oxyacetic acid
CID 68832675
3-(carboxymethoxy)-4-chloro-5-[3-[[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68834869
5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-cyclohexyloxy-2-oxoethoxy)-4-methylthiophene-2-carboxylic acid
CID 68835103
2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-2-(cyclohexylmethoxycarbonyl)-4-methylthiophen-3-yl]oxyacetic acid
CID 68837687
5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-3-[2-(2-methylpropoxy)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 68835361
3-(carboxymethoxy)-5-[3-[[1-[5-(methanesulfonamido)-2-pyridinyl]piperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68838253
3-(carboxymethoxy)-5-[3-(ethylsulfonylamino)phenyl]-4-methylthiophene-2-carboxylic acid
CID 68833726
3-(carboxymethoxy)-4-chloro-5-[3-[[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68838037
4-bromo-3-(carboxymethoxy)-5-[3-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68834291

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-4-methylthiophene-2-carboxylic acid (CID 68836012) is 3-(carboxymethoxy)-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-4-methylthiophene-2-carboxylic acid is CCS(=O)(=O)N1CCC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3C)c2)CC1.
What is the InChIKey of 3-(carboxymethoxy)-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-4-methylthiophene-2-carboxylic acid?
The InChIKey is AMICRIBQTNLMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7S2/c1-3-32(28,29)23-9-7-15(8-10-23)22-16-6-4-5-14(11-16)19-13(2)18(30-12-17(24)25)20(31-19)21(26)27/h4-6,11,15,22H,3,7-10,12H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 3-(carboxymethoxy)-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-4-methylthiophene-2-carboxylic acid?
3-(carboxymethoxy)-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-4-methylthiophene-2-carboxylic acid has a molecular weight of 482.58 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 68836012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).