5-(3,3-dimethylbut-1-ynyl)-3-[[2-hydroxyethyl(methyl)amino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

C22H32N2O4S — CID 53329291

IUPAC5-(3,3-dimethylbut-1-ynyl)-3-[[2-hydroxyethyl(methyl)amino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)N(C)CCO)CC1
InChIInChI=1S/C22H32N2O4S/c1-15-6-8-16(9-7-15)20(26)24(23(5)12-13-25)18-14-17(10-11-22(2,3)4)29-19(18)21(27)28/h14-16,25H,6-9,12-13H2,1-5H3,(H,27,28)
InChIKeyIHTDBEGLCXULLT-UHFFFAOYSA-N
MW420.58 g/mol
LogP3.84
Rot. Bonds6

About 5-(3,3-dimethylbut-1-ynyl)-3-[[2-hydroxyethyl(methyl)amino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[[2-hydroxyethyl(methyl)amino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (PubChem CID 53329291) has the molecular formula C22H32N2O4S and a molecular weight of 420.58 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[[2-hydroxyethyl(methyl)amino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,3-dimethylbut-1-ynyl)-3-[[2-hydroxyethyl(methyl)amino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
PubChem CID53329291
Molecular FormulaC22H32N2O4S
Molecular Weight420.58 g/mol
Exact Mass420.21
IUPAC Name5-(3,3-dimethylbut-1-ynyl)-3-[[2-hydroxyethyl(methyl)amino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)N(C)CCO)CC1
InChIInChI=1S/C22H32N2O4S/c1-15-6-8-16(9-7-15)20(26)24(23(5)12-13-25)18-14-17(10-11-22(2,3)4)29-19(18)21(27)28/h14-16,25H,6-9,12-13H2,1-5H3,(H,27,28)
InChIKeyIHTDBEGLCXULLT-UHFFFAOYSA-N
XLogP3.84
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(3,3-dimethylbut-1-ynyl)-3-[[2-hydroxyethyl(methyl)amino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid with MolForge

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Related Compounds

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
5-(3-Methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 11610492
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
5-(3,3-Dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxan-4-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid
CID 50906797
5-(3,3-Dimethylbut-1-ynyl)-3-[(4-methoxyiminocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 53328750
5-(3,3-Dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(tetrahydropyran-4-ylmethyl)amino]amino]thiophene-2-carboxylic acid
CID 53328753
5-(3,3-Dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(4-piperidyl)amino]amino]thiophene-2-carboxylic acid
CID 53330343

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[[2-hydroxyethyl(methyl)amino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[[2-hydroxyethyl(methyl)amino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (CID 53329291) is 5-(3,3-dimethylbut-1-ynyl)-3-[[2-hydroxyethyl(methyl)amino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[[2-hydroxyethyl(methyl)amino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[[2-hydroxyethyl(methyl)amino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)N(C)CCO)CC1.
What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[[2-hydroxyethyl(methyl)amino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The InChIKey is IHTDBEGLCXULLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4S/c1-15-6-8-16(9-7-15)20(26)24(23(5)12-13-25)18-14-17(10-11-22(2,3)4)29-19(18)21(27)28/h14-16,25H,6-9,12-13H2,1-5H3,(H,27,28).
What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[[2-hydroxyethyl(methyl)amino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
5-(3,3-dimethylbut-1-ynyl)-3-[[2-hydroxyethyl(methyl)amino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid has a molecular weight of 420.58 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbut-1-ynyl)-3-[[2-hydroxyethyl(methyl)amino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 53329291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).