3,3-dimethylbutyl 4-amino-5-methylthiophene-2-carboxylate

C12H19NO2S — CID 61481561

IUPAC3,3-dimethylbutyl 4-amino-5-methylthiophene-2-carboxylate
SMILESCc1sc(C(=O)OCCC(C)(C)C)cc1N
InChIInChI=1S/C12H19NO2S/c1-8-9(13)7-10(16-8)11(14)15-6-5-12(2,3)4/h7H,5-6,13H2,1-4H3
InChIKeyVJAPDWHJOGQMRF-UHFFFAOYSA-N
MW241.36 g/mol
LogP3.23
Rot. Bonds3

About 3,3-dimethylbutyl 4-amino-5-methylthiophene-2-carboxylate

3,3-dimethylbutyl 4-amino-5-methylthiophene-2-carboxylate (PubChem CID 61481561) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3,3-dimethylbutyl 4-amino-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name3,3-dimethylbutyl 4-amino-5-methylthiophene-2-carboxylate
PubChem CID61481561
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3,3-dimethylbutyl 4-amino-5-methylthiophene-2-carboxylate
SMILESCc1sc(C(=O)OCCC(C)(C)C)cc1N
InChIInChI=1S/C12H19NO2S/c1-8-9(13)7-10(16-8)11(14)15-6-5-12(2,3)4/h7H,5-6,13H2,1-4H3
InChIKeyVJAPDWHJOGQMRF-UHFFFAOYSA-N
XLogP3.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 4-amino-5-methylthiophene-2-carboxylate?
The IUPAC name of 3,3-dimethylbutyl 4-amino-5-methylthiophene-2-carboxylate (CID 61481561) is 3,3-dimethylbutyl 4-amino-5-methylthiophene-2-carboxylate.
What is the SMILES notation for 3,3-dimethylbutyl 4-amino-5-methylthiophene-2-carboxylate?
The canonical SMILES for 3,3-dimethylbutyl 4-amino-5-methylthiophene-2-carboxylate is Cc1sc(C(=O)OCCC(C)(C)C)cc1N.
What is the InChIKey of 3,3-dimethylbutyl 4-amino-5-methylthiophene-2-carboxylate?
The InChIKey is VJAPDWHJOGQMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-8-9(13)7-10(16-8)11(14)15-6-5-12(2,3)4/h7H,5-6,13H2,1-4H3.
What are the key properties of 3,3-dimethylbutyl 4-amino-5-methylthiophene-2-carboxylate?
3,3-dimethylbutyl 4-amino-5-methylthiophene-2-carboxylate has a molecular weight of 241.36 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 4-amino-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 61481561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).