3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid

C24H29NO4S — CID 67208717

IUPAC3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid
SMILESCCOc1ccc(-c2cc(N3C(=O)CCCC3C3CCCCC3)c(C(=O)O)s2)cc1
InChIInChI=1S/C24H29NO4S/c1-2-29-18-13-11-17(12-14-18)21-15-20(23(30-21)24(27)28)25-19(9-6-10-22(25)26)16-7-4-3-5-8-16/h11-16,19H,2-10H2,1H3,(H,27,28)
InChIKeyVOEJVXFCXJYIEJ-UHFFFAOYSA-N
MW427.57 g/mol
LogP5.98
Rot. Bonds6

About 3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid

3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid (PubChem CID 67208717) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is 3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid
PubChem CID67208717
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Name3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid
SMILESCCOc1ccc(-c2cc(N3C(=O)CCCC3C3CCCCC3)c(C(=O)O)s2)cc1
InChIInChI=1S/C24H29NO4S/c1-2-29-18-13-11-17(12-14-18)21-15-20(23(30-21)24(27)28)25-19(9-6-10-22(25)26)16-7-4-3-5-8-16/h11-16,19H,2-10H2,1H3,(H,27,28)
InChIKeyVOEJVXFCXJYIEJ-UHFFFAOYSA-N
XLogP5.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-cyclohexyl-6-oxo-4-[(2-phenoxyacetyl)amino]piperidin-1-yl]-5-phenylthiophene-2-carboxylate
CID 66683724
3-(2-cyclohexyl-4-cyclopentylsulfanyl-6-oxopiperazin-1-yl)-5-phenylthiophene-2-carboxylic acid
CID 87310425
3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 157362440
3-[(2R)-4-[[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 71235957
3-[(2R)-2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 56645400
5-(4-ethoxyphenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid
CID 58390779
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethoxyphenyl)ethanone
CID 82752898
1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355909
(2R)-1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370974
3-[2-cyclohexyl-4-[[6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 123719680
1-cyclohexyl-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546758
3-(cyclohexylamino)-5-phenylthiophene-2-carboxylic acid
CID 22496289

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid (CID 67208717) is 3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid is CCOc1ccc(-c2cc(N3C(=O)CCCC3C3CCCCC3)c(C(=O)O)s2)cc1.
What is the InChIKey of 3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid?
The InChIKey is VOEJVXFCXJYIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-2-29-18-13-11-17(12-14-18)21-15-20(23(30-21)24(27)28)25-19(9-6-10-22(25)26)16-7-4-3-5-8-16/h11-16,19H,2-10H2,1H3,(H,27,28).
What are the key properties of 3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid?
3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid has a molecular weight of 427.57 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 67208717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).