2-O-methyl 4-O-(2-methylpropyl) 5-amino-3-methylthiophene-2,4-dicarboxylate

C12H17NO4S — CID 82056752

IUPAC2-O-methyl 4-O-(2-methylpropyl) 5-amino-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OCC(C)C)c1C
InChIInChI=1S/C12H17NO4S/c1-6(2)5-17-11(14)8-7(3)9(12(15)16-4)18-10(8)13/h6H,5,13H2,1-4H3
InChIKeyOWIYUGQGVNOKNB-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.24
Rot. Bonds4

About 2-O-methyl 4-O-(2-methylpropyl) 5-amino-3-methylthiophene-2,4-dicarboxylate

2-O-methyl 4-O-(2-methylpropyl) 5-amino-3-methylthiophene-2,4-dicarboxylate (PubChem CID 82056752) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-O-methyl 4-O-(2-methylpropyl) 5-amino-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 4-O-(2-methylpropyl) 5-amino-3-methylthiophene-2,4-dicarboxylate
PubChem CID82056752
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name2-O-methyl 4-O-(2-methylpropyl) 5-amino-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OCC(C)C)c1C
InChIInChI=1S/C12H17NO4S/c1-6(2)5-17-11(14)8-7(3)9(12(15)16-4)18-10(8)13/h6H,5,13H2,1-4H3
InChIKeyOWIYUGQGVNOKNB-UHFFFAOYSA-N
XLogP2.24
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.24
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

2-methylpropyl 2-amino-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 82056935
methyl 4-acetyl-5-amino-3-methylthiophene-2-carboxylate
CID 65354883
methyl 5-amino-4-(dimethylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 64899109
methyl 5-amino-4-(diethylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 64899541
methyl 2-amino-4-methyl-5-(2-methylpropyl)thiophene-3-carboxylate
CID 146013023
propan-2-yl 2-amino-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 64975274
2-methylpropyl 2-amino-4-methylthiophene-3-carboxylate
CID 82056789
ethyl 2-amino-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 735026
5-amino-2-N-ethyl-3-methyl-4-N-propan-2-ylthiophene-2,4-dicarboxamide
CID 64975393
ethyl 2-amino-4-methyl-5-[[(1R)-1-phenylethyl]carbamoyl]thiophene-3-carboxylate
CID 2233010
methyl 2-amino-5-[(S)-hydroxy(methoxy)methyl]-4-methylthiophene-3-carboxylate
CID 847856
2-methylpropyl 2-amino-5-ethyl-4-phenylthiophene-3-carboxylate
CID 82056723

Frequently Asked Questions

What is the IUPAC name of 2-O-methyl 4-O-(2-methylpropyl) 5-amino-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-methyl 4-O-(2-methylpropyl) 5-amino-3-methylthiophene-2,4-dicarboxylate (CID 82056752) is 2-O-methyl 4-O-(2-methylpropyl) 5-amino-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-methyl 4-O-(2-methylpropyl) 5-amino-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-methyl 4-O-(2-methylpropyl) 5-amino-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(N)c(C(=O)OCC(C)C)c1C.
What is the InChIKey of 2-O-methyl 4-O-(2-methylpropyl) 5-amino-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is OWIYUGQGVNOKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-6(2)5-17-11(14)8-7(3)9(12(15)16-4)18-10(8)13/h6H,5,13H2,1-4H3.
What are the key properties of 2-O-methyl 4-O-(2-methylpropyl) 5-amino-3-methylthiophene-2,4-dicarboxylate?
2-O-methyl 4-O-(2-methylpropyl) 5-amino-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 271.34 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 4-O-(2-methylpropyl) 5-amino-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 82056752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).