3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

C22H29NO3S — CID 56644788

IUPAC3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
SMILESCC(C)(C)C#Cc1cc(N2C(=O)CCC[C@H]2C2CCCCC2)c(C(=O)O)s1
InChIInChI=1S/C22H29NO3S/c1-22(2,3)13-12-16-14-18(20(27-16)21(25)26)23-17(10-7-11-19(23)24)15-8-5-4-6-9-15/h14-15,17H,4-11H2,1-3H3,(H,25,26)/t17-/m0/s1
InChIKeyTVKPLRYBFHPVEG-KRWDZBQOSA-N
MW387.55 g/mol
LogP5.31
Rot. Bonds3

About 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (PubChem CID 56644788) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
PubChem CID56644788
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Name3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
SMILESCC(C)(C)C#Cc1cc(N2C(=O)CCC[C@H]2C2CCCCC2)c(C(=O)O)s1
InChIInChI=1S/C22H29NO3S/c1-22(2,3)13-12-16-14-18(20(27-16)21(25)26)23-17(10-7-11-19(23)24)15-8-5-4-6-9-15/h14-15,17H,4-11H2,1-3H3,(H,25,26)/t17-/m0/s1
InChIKeyTVKPLRYBFHPVEG-KRWDZBQOSA-N
XLogP5.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.55
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-{isopropyl[(Trans-4-Methylcyclohexyl)carbonyl]amino}-5-Phenylthiophene-2-Carboxylic Acid
CID 503536
VX-222
CID 24798764
5-(3,3-Dimethylbut-1-Yn-1-Yl)-3-{[(Trans-4-Methylcyclohexyl)carbonyl](Propan-2-Yl)amino}thiophene-2-Carboxylic Acid
CID 11653976
5-(3,3-Dimethylbut-1-Yn-1-Yl)-3-{2,2-Dimethyl-1-[(Trans-4-Methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-Carboxylic Acid
CID 53329477
3-{(2r,5r)-5-Cyclohexyl-2-[(2r)-2-Hydroxypropyl]-3-Oxomorpholin-4-Yl}-5-(3,3-Dimethylbut-1-Yn-1-Yl)thiophene-2-Carboxylic Acid
CID 56646613
3-(Isopropyl(4-Methylbenzoyl)Amino)-5-Phenylthiophene-2-Carboxylic Acid
CID 503535
3-[(2r)-2-Cyclohexyl-5-Oxopyrrolidin-1-Yl]-5-Phenylthiophene-2-Carboxylic Acid
CID 77620546
5-(3-Methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 11610492
VCH-916 free acid(1200133-34-1 free base)
CID 11963194
5-(3,3-Dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
CID 24988613
5-(5-Hydroxy-3,3-dimethyl-pent-1-ynyl)-3-{(4-methyl-cyclohexanecarbonyl)-[4-(tetrahydro-furan-3-yloxy)-cyclohexyl]-amino}-thiophene-2-carboxylic acid
CID 50905947
5-(3,3-Dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxolan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid
CID 50906148

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (CID 56644788) is 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is CC(C)(C)C#Cc1cc(N2C(=O)CCC[C@H]2C2CCCCC2)c(C(=O)O)s1.
What is the InChIKey of 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The InChIKey is TVKPLRYBFHPVEG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-22(2,3)13-12-16-14-18(20(27-16)21(25)26)23-17(10-7-11-19(23)24)15-8-5-4-6-9-15/h14-15,17H,4-11H2,1-3H3,(H,25,26)/t17-/m0/s1.
What are the key properties of 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid has a molecular weight of 387.55 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 56644788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).