2-amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylic acid

C9H14NO2S+ — CID 172800840

IUPAC2-amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylic acid
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/p+1
InChIKeyQVMJZNWZYYYBTP-UHFFFAOYSA-O
MW200.28 g/mol
LogP2.35
Rot. Bonds2

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

2-amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylic acid (PubChem CID 172800840) has the molecular formula C9H14NO2S+ and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name2-amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylic acid
PubChem CID172800840
Molecular FormulaC9H14NO2S+
Molecular Weight200.28 g/mol
Exact Mass200.07
IUPAC Name2-amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylic acid
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/p+1
InChIKeyQVMJZNWZYYYBTP-UHFFFAOYSA-O
XLogP2.35
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

5-Amino-1,1-diethyl-3-methylthiophene-2,4-dicarboxylic acid
CID 122574801
5-Amino-1,1,3-triethylthiophene-2,4-dicarboxylic acid
CID 139342960
2-Amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylate
CID 172800839

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylic acid?
The IUPAC name of 2-amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylic acid (CID 172800840) is 2-amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylic acid.
What is the SMILES notation for 2-amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylic acid?
The canonical SMILES for 2-amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylic acid 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-carboxylic acid?
The InChIKey is QVMJZNWZYYYBTP-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 2-amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylic acid?
2-amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylic acid has a molecular weight of 200.28 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-ethyl-4,5-dimethylthiophen-1-ium-3-carboxylic acid is sourced from PubChem (CID 172800840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).