2-O-amino 4-O-ethyl 3-tert-butyl-5-methylthiophene-2,4-dicarboxylate

C13H19NO4S — CID 19376808

IUPAC2-O-amino 4-O-ethyl 3-tert-butyl-5-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)sc(C(=O)ON)c1C(C)(C)C
InChIInChI=1S/C13H19NO4S/c1-6-17-11(15)8-7(2)19-10(12(16)18-14)9(8)13(3,4)5/h6,14H2,1-5H3
InChIKeyKTWWNDDPZHQKJP-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.56
Rot. Bonds3

About 2-O-amino 4-O-ethyl 3-tert-butyl-5-methylthiophene-2,4-dicarboxylate

2-O-amino 4-O-ethyl 3-tert-butyl-5-methylthiophene-2,4-dicarboxylate (PubChem CID 19376808) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-O-amino 4-O-ethyl 3-tert-butyl-5-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-amino 4-O-ethyl 3-tert-butyl-5-methylthiophene-2,4-dicarboxylate
PubChem CID19376808
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name2-O-amino 4-O-ethyl 3-tert-butyl-5-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)sc(C(=O)ON)c1C(C)(C)C
InChIInChI=1S/C13H19NO4S/c1-6-17-11(15)8-7(2)19-10(12(16)18-14)9(8)13(3,4)5/h6,14H2,1-5H3
InChIKeyKTWWNDDPZHQKJP-UHFFFAOYSA-N
XLogP2.56
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethyl 5-amino-3-tert-butyl-4-(methylcarbamoyl)thiophene-2-carboxylate
CID 64892023
2-O-tert-butyl 4-O-ethyl 5-methyl-3-(propanoylamino)thiophene-2,4-dicarboxylate
CID 19376796
3-tert-butyl-5-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]thiophene-2-carboxylic acid
CID 57178038
bis(2,2-dimethylpropyl) 2,5-dimethylthiophene-3,4-dicarboxylate
CID 140513738
diethyl 2,5-dichlorothiophene-3,4-dicarboxylate
CID 102280314
ethyl 5-chlorosulfonyl-4-hydroxy-2-methylthiophene-3-carboxylate
CID 140762611
4-O-ethyl 2-O-methyl 3-amino-5-(ethylamino)thiophene-2,4-dicarboxylate
CID 103424477
ethyl 4-amino-5-methylthiophene-2-carboxylate
CID 61310193
ethyl 4-amino-2,3,5,6-tetramethylbenzoate
CID 154639052
ethyl 4,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylate
CID 146205474
4-O-ethyl 2-O-methyl 3-amino-5-(cyclopropylmethylamino)thiophene-2,4-dicarboxylate
CID 103424618
diethyl 5-chloro-3-methylthiophene-2,4-dicarboxylate
CID 155671928

Frequently Asked Questions

What is the IUPAC name of 2-O-amino 4-O-ethyl 3-tert-butyl-5-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-amino 4-O-ethyl 3-tert-butyl-5-methylthiophene-2,4-dicarboxylate (CID 19376808) is 2-O-amino 4-O-ethyl 3-tert-butyl-5-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-amino 4-O-ethyl 3-tert-butyl-5-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-amino 4-O-ethyl 3-tert-butyl-5-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1c(C)sc(C(=O)ON)c1C(C)(C)C.
What is the InChIKey of 2-O-amino 4-O-ethyl 3-tert-butyl-5-methylthiophene-2,4-dicarboxylate?
The InChIKey is KTWWNDDPZHQKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-6-17-11(15)8-7(2)19-10(12(16)18-14)9(8)13(3,4)5/h6,14H2,1-5H3.
What are the key properties of 2-O-amino 4-O-ethyl 3-tert-butyl-5-methylthiophene-2,4-dicarboxylate?
2-O-amino 4-O-ethyl 3-tert-butyl-5-methylthiophene-2,4-dicarboxylate has a molecular weight of 285.37 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-amino 4-O-ethyl 3-tert-butyl-5-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19376808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).