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

C13H16NO2S+ — CID 123459102

IUPAC[2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methyl-methylideneazanium
SMILESC=[N+](C)c1cc(C#CC(C)(C)C)sc1C(=O)O
InChIInChI=1S/C13H15NO2S/c1-13(2,3)7-6-9-8-10(14(4)5)11(17-9)12(15)16/h8H,4H2,1-3,5H3/p+1
InChIKeyNMRZXNOPKHGRSD-UHFFFAOYSA-O
MW250.34 g/mol
LogP2.82
Rot. Bonds2

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

[2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methyl-methylideneazanium (PubChem CID 123459102) has the molecular formula C13H16NO2S+ and a molecular weight of 250.34 g/mol. Its IUPAC name is [2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methyl-methylideneazanium.

Molecular Properties

Compound Name[2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methyl-methylideneazanium
PubChem CID123459102
Molecular FormulaC13H16NO2S+
Molecular Weight250.34 g/mol
Exact Mass250.09
IUPAC Name[2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methyl-methylideneazanium
SMILESC=[N+](C)c1cc(C#CC(C)(C)C)sc1C(=O)O
InChIInChI=1S/C13H15NO2S/c1-13(2,3)7-6-9-8-10(14(4)5)11(17-9)12(15)16/h8H,4H2,1-3,5H3/p+1
InChIKeyNMRZXNOPKHGRSD-UHFFFAOYSA-O
XLogP2.82
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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-Methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 11610492
(R)-5-(3,3-Dimethylbut-1-ynyl)-3-(N-isopropyl-4-methylcyclohex-3-enecarboxamido)thiophene-2-carboxylic acid
CID 71269769
(S)-5-(3,3-Dimethylbut-1-ynyl)-3-(N-isopropyl-4-methylcyclohex-3-enecarboxamido)thiophene-2-carboxylic acid
CID 71269874
3-[Cycloheptanecarbonyl(propan-2-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 76318023
5-(3,3-Dimethylbut-1-ynyl)-3-[(4-methylcyclohexene-1-carbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 76318024
3-[Cyclohexanecarbonyl(propan-2-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 76321740
[2-Carboxy-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophen-3-yl]-(cyclohexanecarbonyl)-methylideneazanium
CID 123378311
3-(Methylamino)-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 144126230
5-Methyl-3-(propan-2-ylamino)thiophene-2-carboxylic acid
CID 59222363
5-(3,3-Dimethylbut-1-ynyl)-3-[methyl-[methyl-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid
CID 59481832
Methyl 5-(3,3-dimethylbut-1-ynyl)-3-(4-hydroxybutan-2-ylamino)thiophene-2-carboxylate
CID 66849548

Frequently Asked Questions

What is the IUPAC name of [2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methyl-methylideneazanium?
The IUPAC name of [2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methyl-methylideneazanium (CID 123459102) is [2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methyl-methylideneazanium.
What is the SMILES notation for [2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methyl-methylideneazanium?
The canonical SMILES for [2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methyl-methylideneazanium is C=[N+](C)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]-methyl-methylideneazanium?
The InChIKey is NMRZXNOPKHGRSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15NO2S/c1-13(2,3)7-6-9-8-10(14(4)5)11(17-9)12(15)16/h8H,4H2,1-3,5H3/p+1.
What are the key properties of [2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methyl-methylideneazanium?
[2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methyl-methylideneazanium has a molecular weight of 250.34 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methyl-methylideneazanium is sourced from PubChem (CID 123459102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).