[2-carboxy-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophen-3-yl]-(cyclohexanecarbonyl)-methylideneazanium

C19H21F3NO3S+ — CID 123378311

IUPAC[2-carboxy-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophen-3-yl]-(cyclohexanecarbonyl)-methylideneazanium
SMILESC=[N+](C(=O)C1CCCCC1)c1cc(C#CC(C)(C)C(F)(F)F)sc1C(=O)O
InChIInChI=1S/C19H20F3NO3S/c1-18(2,19(20,21)22)10-9-13-11-14(15(27-13)17(25)26)23(3)16(24)12-7-5-4-6-8-12/h11-12H,3-8H2,1-2H3/p+1
InChIKeyFIKXRMBQPPXPBS-UHFFFAOYSA-O
MW400.44 g/mol
LogP4.84
Rot. Bonds3

About [2-carboxy-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophen-3-yl]-(cyclohexanecarbonyl)-methylideneazanium

[2-carboxy-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophen-3-yl]-(cyclohexanecarbonyl)-methylideneazanium (PubChem CID 123378311) has the molecular formula C19H21F3NO3S+ and a molecular weight of 400.44 g/mol. Its IUPAC name is [2-carboxy-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophen-3-yl]-(cyclohexanecarbonyl)-methylideneazanium.

Molecular Properties

Compound Name[2-carboxy-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophen-3-yl]-(cyclohexanecarbonyl)-methylideneazanium
PubChem CID123378311
Molecular FormulaC19H21F3NO3S+
Molecular Weight400.44 g/mol
Exact Mass400.12
IUPAC Name[2-carboxy-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophen-3-yl]-(cyclohexanecarbonyl)-methylideneazanium
SMILESC=[N+](C(=O)C1CCCCC1)c1cc(C#CC(C)(C)C(F)(F)F)sc1C(=O)O
InChIInChI=1S/C19H20F3NO3S/c1-18(2,19(20,21)22)10-9-13-11-14(15(27-13)17(25)26)23(3)16(24)12-7-5-4-6-8-12/h11-12H,3-8H2,1-2H3/p+1
InChIKeyFIKXRMBQPPXPBS-UHFFFAOYSA-O
XLogP4.84
TPSA57.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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
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-(3,3-Dimethylbut-1-ynyl)-3-[(4-methoxyiminocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 53328750
5-(3,3-Dimethylbut-1-ynyl)-3-[[2-hydroxyethyl(methyl)amino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 53329291
5-(3,3-Dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl-(1-methyl-4-piperidyl)amino]amino]thiophene-2-carboxylic acid
CID 53330511
5-(3,3-Dimethyl-but-1-ynyl)-3-[dimethylcarbamoylmethyl-(trans-4-methyl-cyclohexanecarbonyl)-amino]-thiophene-2-carboxylic acid
CID 56597564
5-(3,3-Dimethylbut-1-ynyl)-3-[[2-(methylamino)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 56597565
3-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 56597566
5-(3,3-Dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-oxo-2-pyrrolidin-1-ylethyl)amino]thiophene-2-carboxylic acid
CID 56597568

Frequently Asked Questions

What is the IUPAC name of [2-carboxy-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophen-3-yl]-(cyclohexanecarbonyl)-methylideneazanium?
The IUPAC name of [2-carboxy-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophen-3-yl]-(cyclohexanecarbonyl)-methylideneazanium (CID 123378311) is [2-carboxy-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophen-3-yl]-(cyclohexanecarbonyl)-methylideneazanium.
What is the SMILES notation for [2-carboxy-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophen-3-yl]-(cyclohexanecarbonyl)-methylideneazanium?
The canonical SMILES for [2-carboxy-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophen-3-yl]-(cyclohexanecarbonyl)-methylideneazanium is C=[N+](C(=O)C1CCCCC1)c1cc(C#CC(C)(C)C(F)(F)F)sc1C(=O)O.
What is the InChIKey of [2-carboxy-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophen-3-yl]-(cyclohexanecarbonyl)-methylideneazanium?
The InChIKey is FIKXRMBQPPXPBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20F3NO3S/c1-18(2,19(20,21)22)10-9-13-11-14(15(27-13)17(25)26)23(3)16(24)12-7-5-4-6-8-12/h11-12H,3-8H2,1-2H3/p+1.
What are the key properties of [2-carboxy-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophen-3-yl]-(cyclohexanecarbonyl)-methylideneazanium?
[2-carboxy-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophen-3-yl]-(cyclohexanecarbonyl)-methylideneazanium has a molecular weight of 400.44 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carboxy-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophen-3-yl]-(cyclohexanecarbonyl)-methylideneazanium is sourced from PubChem (CID 123378311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).