3-(carboxymethoxy)-5-[3-(ethylsulfonylamino)phenyl]-4-methylthiophene-2-carboxylic acid

C16H17NO7S2 — CID 68833726

IUPAC3-(carboxymethoxy)-5-[3-(ethylsulfonylamino)phenyl]-4-methylthiophene-2-carboxylic acid
SMILESCCS(=O)(=O)Nc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2C)c1
InChIInChI=1S/C16H17NO7S2/c1-3-26(22,23)17-11-6-4-5-10(7-11)14-9(2)13(24-8-12(18)19)15(25-14)16(20)21/h4-7,17H,3,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyOTXXXNGHDPSWRH-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.65
Rot. Bonds8

About 3-(carboxymethoxy)-5-[3-(ethylsulfonylamino)phenyl]-4-methylthiophene-2-carboxylic acid

3-(carboxymethoxy)-5-[3-(ethylsulfonylamino)phenyl]-4-methylthiophene-2-carboxylic acid (PubChem CID 68833726) has the molecular formula C16H17NO7S2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-(carboxymethoxy)-5-[3-(ethylsulfonylamino)phenyl]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-5-[3-(ethylsulfonylamino)phenyl]-4-methylthiophene-2-carboxylic acid
PubChem CID68833726
Molecular FormulaC16H17NO7S2
Molecular Weight399.45 g/mol
Exact Mass399.04
IUPAC Name3-(carboxymethoxy)-5-[3-(ethylsulfonylamino)phenyl]-4-methylthiophene-2-carboxylic acid
SMILESCCS(=O)(=O)Nc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2C)c1
InChIInChI=1S/C16H17NO7S2/c1-3-26(22,23)17-11-6-4-5-10(7-11)14-9(2)13(24-8-12(18)19)15(25-14)16(20)21/h4-7,17H,3,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyOTXXXNGHDPSWRH-UHFFFAOYSA-N
XLogP2.65
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(carboxymethoxy)-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68836012
3-(carboxymethoxy)-4-methyl-5-[3-[(4-phenoxyphenyl)methylamino]phenyl]thiophene-2-carboxylic acid
CID 68834601
3-(carboxymethoxy)-5-[3-[(1-cyclohexyl-2-oxopropyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68833878
3-(carboxymethoxy)-4-chloro-5-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]thiophene-2-carboxylic acid
CID 68833605
3-(carboxymethoxy)-5-[3-[[1-[5-(methanesulfonamido)-2-pyridinyl]piperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68838253
3-(carboxymethoxy)-4-methyl-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid
CID 68837412
3-(carboxymethoxy)-5-[3-[(3-fluoro-4-methylanilino)methyl]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68835244
5-[3-[[5-(benzylcarbamoyl)thiophen-2-yl]methylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
CID 68837520
3-(carboxymethoxy)-5-[3-[[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68835039
3-(carboxymethoxy)-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methylamino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68835480
5-(3-aminophenyl)-3-ethoxy-4-methylthiophene-2-carboxylic acid
CID 167471153
3-(carboxymethoxy)-5-(4-fluorophenyl)-4-methylthiophene-2-carboxylic acid
CID 68834526

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-5-[3-(ethylsulfonylamino)phenyl]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-5-[3-(ethylsulfonylamino)phenyl]-4-methylthiophene-2-carboxylic acid (CID 68833726) is 3-(carboxymethoxy)-5-[3-(ethylsulfonylamino)phenyl]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-5-[3-(ethylsulfonylamino)phenyl]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-5-[3-(ethylsulfonylamino)phenyl]-4-methylthiophene-2-carboxylic acid is CCS(=O)(=O)Nc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2C)c1.
What is the InChIKey of 3-(carboxymethoxy)-5-[3-(ethylsulfonylamino)phenyl]-4-methylthiophene-2-carboxylic acid?
The InChIKey is OTXXXNGHDPSWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO7S2/c1-3-26(22,23)17-11-6-4-5-10(7-11)14-9(2)13(24-8-12(18)19)15(25-14)16(20)21/h4-7,17H,3,8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-(carboxymethoxy)-5-[3-(ethylsulfonylamino)phenyl]-4-methylthiophene-2-carboxylic acid?
3-(carboxymethoxy)-5-[3-(ethylsulfonylamino)phenyl]-4-methylthiophene-2-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-5-[3-(ethylsulfonylamino)phenyl]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 68833726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).