[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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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).