ethyl 2-amino-5-(4,4-dimethyldiazet-1-yl)-4-methylthiophene-3-carboxylate

C12H17N3O2S — CID 146223163

IUPACethyl 2-amino-5-(4,4-dimethyldiazet-1-yl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(N2N=CC2(C)C)c1C
InChIInChI=1S/C12H17N3O2S/c1-5-17-11(16)8-7(2)10(18-9(8)13)15-12(3,4)6-14-15/h6H,5,13H2,1-4H3
InChIKeyZKQOZLQLTCBOJQ-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.40
Rot. Bonds3

About ethyl 2-amino-5-(4,4-dimethyldiazet-1-yl)-4-methylthiophene-3-carboxylate

ethyl 2-amino-5-(4,4-dimethyldiazet-1-yl)-4-methylthiophene-3-carboxylate (PubChem CID 146223163) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is ethyl 2-amino-5-(4,4-dimethyldiazet-1-yl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-(4,4-dimethyldiazet-1-yl)-4-methylthiophene-3-carboxylate
PubChem CID146223163
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Nameethyl 2-amino-5-(4,4-dimethyldiazet-1-yl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(N2N=CC2(C)C)c1C
InChIInChI=1S/C12H17N3O2S/c1-5-17-11(16)8-7(2)10(18-9(8)13)15-12(3,4)6-14-15/h6H,5,13H2,1-4H3
InChIKeyZKQOZLQLTCBOJQ-UHFFFAOYSA-N
XLogP2.40
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-4-methyl-5-(4-phenylpiperazin-1-yl)thiophene-3-carboxylate
CID 15892491
ethyl 2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylthiophene-3-carboxylate
CID 15892493
ethyl 2-amino-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 735026
ethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate
CID 53364230
diethyl 5-chloro-3-methylthiophene-2,4-dicarboxylate
CID 155671928
ethyl 2-amino-5-hexyl-4-methylthiophene-3-carboxylate
CID 29006756
diethyl 2,5-dichlorothiophene-3,4-dicarboxylate
CID 102280314
4-O-ethyl 2-O-methyl 3-methyl-5-(tetrazol-1-yl)thiophene-2,4-dicarboxylate
CID 132558107
ethyl 2-amino-5-(2-methoxyphenyl)-4-methylthiophene-3-carboxylate
CID 10565518
ethyl 5-amino-4-[(4-methoxyphenyl)carbamoyl]-3-methylthiophene-2-carboxylate
CID 4771964
ethyl 4-amino-2,3,5,6-tetramethylbenzoate
CID 154639052
2-O-methyl 4-O-(2-methylpropyl) 5-amino-3-methylthiophene-2,4-dicarboxylate
CID 82056752

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(4,4-dimethyldiazet-1-yl)-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-(4,4-dimethyldiazet-1-yl)-4-methylthiophene-3-carboxylate (CID 146223163) is ethyl 2-amino-5-(4,4-dimethyldiazet-1-yl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-(4,4-dimethyldiazet-1-yl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-(4,4-dimethyldiazet-1-yl)-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(N)sc(N2N=CC2(C)C)c1C.
What is the InChIKey of ethyl 2-amino-5-(4,4-dimethyldiazet-1-yl)-4-methylthiophene-3-carboxylate?
The InChIKey is ZKQOZLQLTCBOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-5-17-11(16)8-7(2)10(18-9(8)13)15-12(3,4)6-14-15/h6H,5,13H2,1-4H3.
What are the key properties of ethyl 2-amino-5-(4,4-dimethyldiazet-1-yl)-4-methylthiophene-3-carboxylate?
ethyl 2-amino-5-(4,4-dimethyldiazet-1-yl)-4-methylthiophene-3-carboxylate has a molecular weight of 267.35 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(4,4-dimethyldiazet-1-yl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 146223163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).