[2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methylidene-(2-oxopropyl)azanium

C15H18NO3S+ — CID 123544599

IUPAC[2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methylidene-(2-oxopropyl)azanium
SMILESC=[N+](CC(C)=O)c1cc(C#CC(C)(C)C)sc1C(=O)O
InChIInChI=1S/C15H17NO3S/c1-10(17)9-16(5)12-8-11(6-7-15(2,3)4)20-13(12)14(18)19/h8H,5,9H2,1-4H3/p+1
InChIKeyCEHOIJMFVPBGRO-UHFFFAOYSA-O
MW292.38 g/mol
LogP2.78
Rot. Bonds4

About [2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methylidene-(2-oxopropyl)azanium

[2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methylidene-(2-oxopropyl)azanium (PubChem CID 123544599) has the molecular formula C15H18NO3S+ and a molecular weight of 292.38 g/mol. Its IUPAC name is [2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methylidene-(2-oxopropyl)azanium.

Molecular Properties

Compound Name[2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methylidene-(2-oxopropyl)azanium
PubChem CID123544599
Molecular FormulaC15H18NO3S+
Molecular Weight292.38 g/mol
Exact Mass292.10
IUPAC Name[2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methylidene-(2-oxopropyl)azanium
SMILESC=[N+](CC(C)=O)c1cc(C#CC(C)(C)C)sc1C(=O)O
InChIInChI=1S/C15H17NO3S/c1-10(17)9-16(5)12-8-11(6-7-15(2,3)4)20-13(12)14(18)19/h8H,5,9H2,1-4H3/p+1
InChIKeyCEHOIJMFVPBGRO-UHFFFAOYSA-O
XLogP2.78
TPSA57.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.78
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

[2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methyl-methylideneazanium
CID 123459102
5-[3-(dimethylamino)-3-methylbut-1-ynyl]-3-ethylthiophene-2-carboxylic acid
CID 144601558
3-[[(4-chloro-2-methylphenyl)-methylphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 59481626
[2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]methylidene]-(4-methylcyclohexanecarbonyl)azanium
CID 123191930
5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;hydrate
CID 71496172
3-[[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 56597708
5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 67035914
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(pyridin-3-ylmethyl)amino]thiophene-2-carboxylic acid
CID 56837602
5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-3-hydroxy-1-morpholin-4-yl-1-oxopropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 56598286
5-(3,3-dimethylbut-1-ynyl)-3-[(3-dimethylphosphoryloxycyclobutyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 52917302
5-(3,3-dimethylbut-1-ynyl)-3-[[2-(2-methylcycloheptyl)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 123816762
butyl acetate;5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 71495949

Frequently Asked Questions

What is the IUPAC name of [2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methylidene-(2-oxopropyl)azanium?
The IUPAC name of [2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methylidene-(2-oxopropyl)azanium (CID 123544599) is [2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methylidene-(2-oxopropyl)azanium.
What is the SMILES notation for [2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methylidene-(2-oxopropyl)azanium?
The canonical SMILES for [2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methylidene-(2-oxopropyl)azanium is C=[N+](CC(C)=O)c1cc(C#CC(C)(C)C)sc1C(=O)O.
What is the InChIKey of [2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methylidene-(2-oxopropyl)azanium?
The InChIKey is CEHOIJMFVPBGRO-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17NO3S/c1-10(17)9-16(5)12-8-11(6-7-15(2,3)4)20-13(12)14(18)19/h8H,5,9H2,1-4H3/p+1.
What are the key properties of [2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methylidene-(2-oxopropyl)azanium?
[2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methylidene-(2-oxopropyl)azanium has a molecular weight of 292.38 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methylidene-(2-oxopropyl)azanium is sourced from PubChem (CID 123544599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).