methyl 2-amino-4-methyl-5-nitrothiophene-3-carboxylate

C7H8N2O4S — CID 3461040

IUPACmethyl 2-amino-4-methyl-5-nitrothiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc([N+](=O)[O-])c1C
InChIInChI=1S/C7H8N2O4S/c1-3-4(7(10)13-2)5(8)14-6(3)9(11)12/h8H2,1-2H3
InChIKeyYLJIDBZJWRQEQY-UHFFFAOYSA-N
MW216.22 g/mol
LogP1.33
Rot. Bonds2

About methyl 2-amino-4-methyl-5-nitrothiophene-3-carboxylate

methyl 2-amino-4-methyl-5-nitrothiophene-3-carboxylate (PubChem CID 3461040) has the molecular formula C7H8N2O4S and a molecular weight of 216.22 g/mol. Its IUPAC name is methyl 2-amino-4-methyl-5-nitrothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-methyl-5-nitrothiophene-3-carboxylate
PubChem CID3461040
Molecular FormulaC7H8N2O4S
Molecular Weight216.22 g/mol
Exact Mass216.02
IUPAC Namemethyl 2-amino-4-methyl-5-nitrothiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc([N+](=O)[O-])c1C
InChIInChI=1S/C7H8N2O4S/c1-3-4(7(10)13-2)5(8)14-6(3)9(11)12/h8H2,1-2H3
InChIKeyYLJIDBZJWRQEQY-UHFFFAOYSA-N
XLogP1.33
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-5-[(S)-hydroxy(methoxy)methyl]-4-methylthiophene-3-carboxylate
CID 847856
methyl 2-amino-4-methyl-5-(2-methylpropyl)thiophene-3-carboxylate
CID 146013023
2-amino-4-methyl-5-nitrothiophene-3-carbonitrile
CID 71365576
methyl 2-amino-5-butyl-4-methylthiophene-3-carboxylate
CID 45097998
dimethyl 4-amino-3-methyl-5-nitrobenzene-1,2-dicarboxylate
CID 59761781
methyl 2-amino-5-nitrothiophene-3-carboxylate
CID 2737610
methyl 4-acetyl-5-amino-3-methylthiophene-2-carboxylate
CID 65354883
methyl 2-amino-5-hexyl-4-methylthiophene-3-carboxylate
CID 29006766
methyl 2,3-dimethyl-6-nitrobenzoate
CID 134648368
methyl 5-amino-4-(dimethylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 64899109
2-O-methyl 4-O-(2-methylpropyl) 5-amino-3-methylthiophene-2,4-dicarboxylate
CID 82056752
methyl 6-bromo-2-methyl-3-nitrobenzoate
CID 58919616

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-methyl-5-nitrothiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-4-methyl-5-nitrothiophene-3-carboxylate (CID 3461040) is methyl 2-amino-4-methyl-5-nitrothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-4-methyl-5-nitrothiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-4-methyl-5-nitrothiophene-3-carboxylate is COC(=O)c1c(N)sc([N+](=O)[O-])c1C.
What is the InChIKey of methyl 2-amino-4-methyl-5-nitrothiophene-3-carboxylate?
The InChIKey is YLJIDBZJWRQEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4S/c1-3-4(7(10)13-2)5(8)14-6(3)9(11)12/h8H2,1-2H3.
What are the key properties of methyl 2-amino-4-methyl-5-nitrothiophene-3-carboxylate?
methyl 2-amino-4-methyl-5-nitrothiophene-3-carboxylate has a molecular weight of 216.22 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-methyl-5-nitrothiophene-3-carboxylate is sourced from PubChem (CID 3461040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).