tert-butyl 2-amino-4,5-dimethylthiophene-3-carboxylate

C11H17NO2S — CID 10680818

IUPACtert-butyl 2-amino-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(N)c(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C11H17NO2S/c1-6-7(2)15-9(12)8(6)10(13)14-11(3,4)5/h12H2,1-5H3
InChIKeyWETGDVFITDZHRC-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.90
Rot. Bonds1

About tert-butyl 2-amino-4,5-dimethylthiophene-3-carboxylate

tert-butyl 2-amino-4,5-dimethylthiophene-3-carboxylate (PubChem CID 10680818) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is tert-butyl 2-amino-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-4,5-dimethylthiophene-3-carboxylate
PubChem CID10680818
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Nametert-butyl 2-amino-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(N)c(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C11H17NO2S/c1-6-7(2)15-9(12)8(6)10(13)14-11(3,4)5/h12H2,1-5H3
InChIKeyWETGDVFITDZHRC-UHFFFAOYSA-N
XLogP2.90
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2,3,4,5,6-pentamethylbenzoate
CID 22996594
tert-butyl 2-amino-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 70427663
(2-amino-4,5-dimethylthiophen-3-yl)-(4-tert-butylphenyl)methanone
CID 10266082
tert-butyl 2-amino-5-formyl-4-methylthiophene-3-carboxylate;methoxymethylbenzene
CID 142259310
tert-butyl 2-methoxy-3,4,5,6-tetramethylbenzoate
CID 159419892
tert-butyl 5-amino-4-methyl-1,3-thiazole-2-carboxylate
CID 152581473
ethyl 4,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylate
CID 146205474
tert-butyl 2,6-dibromo-4-methoxy-3,5-dimethylbenzoate
CID 141122399
3-O-tert-butyl 6-O-ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,6-dicarboxylate
CID 59373721
(2-amino-4,5-dimethylthiophen-3-yl)-(2,4,6-trimethylphenyl)methanone
CID 11011169
2-amino-N-cyclohexyl-4,5-dimethylthiophene-3-carboxamide
CID 17371220
1-(2-amino-4,5-dimethylthiophen-3-yl)-2-cyclopropylethanone
CID 126673235

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of tert-butyl 2-amino-4,5-dimethylthiophene-3-carboxylate (CID 10680818) is tert-butyl 2-amino-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for tert-butyl 2-amino-4,5-dimethylthiophene-3-carboxylate is Cc1sc(N)c(C(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl 2-amino-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is WETGDVFITDZHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-6-7(2)15-9(12)8(6)10(13)14-11(3,4)5/h12H2,1-5H3.
What are the key properties of tert-butyl 2-amino-4,5-dimethylthiophene-3-carboxylate?
tert-butyl 2-amino-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 227.33 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 10680818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).