2-amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylate

C9H13NO2S — CID 172800839

IUPAC2-amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylate
SMILESCC[s+]1c(C)c(C)c(C(=O)[O-])c1N
InChIInChI=1S/C9H13NO2S/c1-4-13-6(3)5(2)7(8(13)10)9(11)12/h4,10H2,1-3H3
InChIKeyQVMJZNWZYYYBTP-UHFFFAOYSA-N
MW199.27 g/mol
LogP1.02
Rot. Bonds2

About 2-amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylate

2-amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylate (PubChem CID 172800839) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is 2-amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylate.

Molecular Properties

Compound Name2-amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylate
PubChem CID172800839
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Name2-amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylate
SMILESCC[s+]1c(C)c(C)c(C(=O)[O-])c1N
InChIInChI=1S/C9H13NO2S/c1-4-13-6(3)5(2)7(8(13)10)9(11)12/h4,10H2,1-3H3
InChIKeyQVMJZNWZYYYBTP-UHFFFAOYSA-N
XLogP1.02
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylate?
The IUPAC name of 2-amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylate (CID 172800839) is 2-amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylate.
What is the SMILES notation for 2-amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylate?
The canonical SMILES for 2-amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylate is CC[s+]1c(C)c(C)c(C(=O)[O-])c1N.
What is the InChIKey of 2-amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylate?
The InChIKey is QVMJZNWZYYYBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-4-13-6(3)5(2)7(8(13)10)9(11)12/h4,10H2,1-3H3.
What are the key properties of 2-amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylate?
2-amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylate has a molecular weight of 199.27 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylate is sourced from PubChem (CID 172800839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).