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

C23H27NO6S — CID 68833878

IUPAC3-(carboxymethoxy)-5-[3-[(1-cyclohexyl-2-oxopropyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
SMILESCC(=O)C(Nc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2C)c1)C1CCCCC1
InChIInChI=1S/C23H27NO6S/c1-13-20(30-12-18(26)27)22(23(28)29)31-21(13)16-9-6-10-17(11-16)24-19(14(2)25)15-7-4-3-5-8-15/h6,9-11,15,19,24H,3-5,7-8,12H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyJWWLLIOOFTYAEJ-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.83
Rot. Bonds9

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

3-(carboxymethoxy)-5-[3-[(1-cyclohexyl-2-oxopropyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid (PubChem CID 68833878) has the molecular formula C23H27NO6S and a molecular weight of 445.54 g/mol. Its IUPAC name is 3-(carboxymethoxy)-5-[3-[(1-cyclohexyl-2-oxopropyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-5-[3-[(1-cyclohexyl-2-oxopropyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
PubChem CID68833878
Molecular FormulaC23H27NO6S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC Name3-(carboxymethoxy)-5-[3-[(1-cyclohexyl-2-oxopropyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
SMILESCC(=O)C(Nc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2C)c1)C1CCCCC1
InChIInChI=1S/C23H27NO6S/c1-13-20(30-12-18(26)27)22(23(28)29)31-21(13)16-9-6-10-17(11-16)24-19(14(2)25)15-7-4-3-5-8-15/h6,9-11,15,19,24H,3-5,7-8,12H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyJWWLLIOOFTYAEJ-UHFFFAOYSA-N
XLogP4.83
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(carboxymethoxy)-4-methyl-5-[3-[[2-(3-methylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid
CID 68832765
3-(carboxymethoxy)-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methylamino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68835480
5-[3-[[acetyl(cyclohexyl)amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
CID 68834635
3-(carboxymethoxy)-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68836012
3-(carboxymethoxy)-5-[3-(ethylsulfonylamino)phenyl]-4-methylthiophene-2-carboxylic acid
CID 68833726
3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68833698
3-(carboxymethoxy)-4-chloro-5-[3-[[2-(N-methoxyanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid
CID 87593102
3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68835661
4-bromo-3-(carboxymethoxy)-5-[3-[[2-(N-chloroanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]thiophene-2-carboxylic acid
CID 87593110
3-(carboxymethoxy)-4-methyl-5-[3-[2-oxo-2-(3-phenoxyanilino)-1-piperidin-4-ylethoxy]phenyl]thiophene-2-carboxylic acid
CID 68835279
3-(carboxymethoxy)-4-methyl-5-[3-[(4-phenoxyphenyl)methylamino]phenyl]thiophene-2-carboxylic acid
CID 68834601
3-(carboxymethoxy)-4-methyl-5-[3-[1-(phenylcarbamoyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxylic acid
CID 68833990

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-5-[3-[(1-cyclohexyl-2-oxopropyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-5-[3-[(1-cyclohexyl-2-oxopropyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid (CID 68833878) is 3-(carboxymethoxy)-5-[3-[(1-cyclohexyl-2-oxopropyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-5-[3-[(1-cyclohexyl-2-oxopropyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-5-[3-[(1-cyclohexyl-2-oxopropyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid is CC(=O)C(Nc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2C)c1)C1CCCCC1.
What is the InChIKey of 3-(carboxymethoxy)-5-[3-[(1-cyclohexyl-2-oxopropyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid?
The InChIKey is JWWLLIOOFTYAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6S/c1-13-20(30-12-18(26)27)22(23(28)29)31-21(13)16-9-6-10-17(11-16)24-19(14(2)25)15-7-4-3-5-8-15/h6,9-11,15,19,24H,3-5,7-8,12H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 3-(carboxymethoxy)-5-[3-[(1-cyclohexyl-2-oxopropyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid?
3-(carboxymethoxy)-5-[3-[(1-cyclohexyl-2-oxopropyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid has a molecular weight of 445.54 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-5-[3-[(1-cyclohexyl-2-oxopropyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 68833878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).