methyl 5-[(1-methoxy-1-oxobutan-2-yl)amino]-4-nitrothiophene-2-carboxylate

C11H14N2O6S — CID 175564152

IUPACmethyl 5-[(1-methoxy-1-oxobutan-2-yl)amino]-4-nitrothiophene-2-carboxylate
SMILESCCC(Nc1sc(C(=O)OC)cc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C11H14N2O6S/c1-4-6(10(14)18-2)12-9-7(13(16)17)5-8(20-9)11(15)19-3/h5-6,12H,4H2,1-3H3
InChIKeyNIJGYFZADHQVDA-UHFFFAOYSA-N
MW302.31 g/mol
LogP1.81
Rot. Bonds6

About methyl 5-[(1-methoxy-1-oxobutan-2-yl)amino]-4-nitrothiophene-2-carboxylate

methyl 5-[(1-methoxy-1-oxobutan-2-yl)amino]-4-nitrothiophene-2-carboxylate (PubChem CID 175564152) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is methyl 5-[(1-methoxy-1-oxobutan-2-yl)amino]-4-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1-methoxy-1-oxobutan-2-yl)amino]-4-nitrothiophene-2-carboxylate
PubChem CID175564152
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Namemethyl 5-[(1-methoxy-1-oxobutan-2-yl)amino]-4-nitrothiophene-2-carboxylate
SMILESCCC(Nc1sc(C(=O)OC)cc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C11H14N2O6S/c1-4-6(10(14)18-2)12-9-7(13(16)17)5-8(20-9)11(15)19-3/h5-6,12H,4H2,1-3H3
InChIKeyNIJGYFZADHQVDA-UHFFFAOYSA-N
XLogP1.81
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(2-hydroxy-2-methoxyethyl)-4-nitrothiophene-2-carboxylate
CID 176656032
methyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]butanoate
CID 114284015
methyl 2-(2-fluoro-5-nitroanilino)butanoate
CID 113292447
methyl 4-nitro-5-(2-phenylethyl)thiophene-2-carboxylate
CID 141109635
methyl 2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]amino]butanoate
CID 20590567
2-(4-methyl-2,6-dinitroanilino)butanamide
CID 57083279
methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate
CID 175143200
methyl 3-nitro-5-propan-2-ylthiophene-2-carboxylate
CID 58679402
methyl 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophene-2-carboxylate
CID 46932421
methyl 2-(4-chloro-2-nitroanilino)-3-hydroxypropanoate
CID 62004731
methyl 3-hydroxy-2-(4-methoxy-2-nitroanilino)propanoate
CID 62004734
ethyl 4-hydroxy-5-nitrothiophene-2-carboxylate;ethyl 4-methoxy-5-nitrothiophene-2-carboxylate
CID 154984011

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1-methoxy-1-oxobutan-2-yl)amino]-4-nitrothiophene-2-carboxylate?
The IUPAC name of methyl 5-[(1-methoxy-1-oxobutan-2-yl)amino]-4-nitrothiophene-2-carboxylate (CID 175564152) is methyl 5-[(1-methoxy-1-oxobutan-2-yl)amino]-4-nitrothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(1-methoxy-1-oxobutan-2-yl)amino]-4-nitrothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(1-methoxy-1-oxobutan-2-yl)amino]-4-nitrothiophene-2-carboxylate is CCC(Nc1sc(C(=O)OC)cc1[N+](=O)[O-])C(=O)OC.
What is the InChIKey of methyl 5-[(1-methoxy-1-oxobutan-2-yl)amino]-4-nitrothiophene-2-carboxylate?
The InChIKey is NIJGYFZADHQVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6S/c1-4-6(10(14)18-2)12-9-7(13(16)17)5-8(20-9)11(15)19-3/h5-6,12H,4H2,1-3H3.
What are the key properties of methyl 5-[(1-methoxy-1-oxobutan-2-yl)amino]-4-nitrothiophene-2-carboxylate?
methyl 5-[(1-methoxy-1-oxobutan-2-yl)amino]-4-nitrothiophene-2-carboxylate has a molecular weight of 302.31 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1-methoxy-1-oxobutan-2-yl)amino]-4-nitrothiophene-2-carboxylate is sourced from PubChem (CID 175564152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).