ethyl 4-hydroxy-5-nitrothiophene-2-carboxylate;ethyl 4-methoxy-5-nitrothiophene-2-carboxylate

C15H16N2O10S2 — CID 154984011

IUPACethyl 4-hydroxy-5-nitrothiophene-2-carboxylate;ethyl 4-methoxy-5-nitrothiophene-2-carboxylate
SMILESCCOC(=O)c1cc(O)c([N+](=O)[O-])s1.CCOC(=O)c1cc(OC)c([N+](=O)[O-])s1
InChIInChI=1S/C8H9NO5S.C7H7NO5S/c1-3-14-8(10)6-4-5(13-2)7(15-6)9(11)12;1-2-13-7(10)5-3-4(9)6(14-5)8(11)12/h4H,3H2,1-2H3;3,9H,2H2,1H3
InChIKeyQTWWPDWUGZHTNP-UHFFFAOYSA-N
MW448.43 g/mol
LogP3.38
Rot. Bonds7

About ethyl 4-hydroxy-5-nitrothiophene-2-carboxylate;ethyl 4-methoxy-5-nitrothiophene-2-carboxylate

ethyl 4-hydroxy-5-nitrothiophene-2-carboxylate;ethyl 4-methoxy-5-nitrothiophene-2-carboxylate (PubChem CID 154984011) has the molecular formula C15H16N2O10S2 and a molecular weight of 448.43 g/mol. Its IUPAC name is ethyl 4-hydroxy-5-nitrothiophene-2-carboxylate;ethyl 4-methoxy-5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-5-nitrothiophene-2-carboxylate;ethyl 4-methoxy-5-nitrothiophene-2-carboxylate
PubChem CID154984011
Molecular FormulaC15H16N2O10S2
Molecular Weight448.43 g/mol
Exact Mass448.02
IUPAC Nameethyl 4-hydroxy-5-nitrothiophene-2-carboxylate;ethyl 4-methoxy-5-nitrothiophene-2-carboxylate
SMILESCCOC(=O)c1cc(O)c([N+](=O)[O-])s1.CCOC(=O)c1cc(OC)c([N+](=O)[O-])s1
InChIInChI=1S/C8H9NO5S.C7H7NO5S/c1-3-14-8(10)6-4-5(13-2)7(15-6)9(11)12;1-2-13-7(10)5-3-4(9)6(14-5)8(11)12/h4H,3H2,1-2H3;3,9H,2H2,1H3
InChIKeyQTWWPDWUGZHTNP-UHFFFAOYSA-N
XLogP3.38
TPSA168.34 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', '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

ethyl 4-hydroxy-5-methylthiophene-2-carboxylate
CID 588232
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
ethyl 6-amino-5-nitro-1-benzothiophene-2-carboxylate
CID 171374336
ethyl 5-[(2,4-dimethoxyphenyl)methylamino]-4-nitro-1,3-thiazole-2-carboxylate
CID 162517450
diethyl thieno[2,3-b]thiophene-2,5-dicarboxylate
CID 11033401
ethyl 4-amino-5-methylthiophene-2-carboxylate
CID 61310193
ethyl 2-amino-5-nitrothiophene-3-carboxylate
CID 2737608
diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196
diethyl 5-aminothiophene-2,4-dicarboxylate
CID 4082907
ethyl 4-[(4-dodecylsulfonylbenzoyl)amino]-5-nitrothiophene-2-carboxylate
CID 139712746
ethyl 2-(methylamino)-4-oxo-1,3-thiazine-6-carboxylate
CID 139237272
ethyl 3-cyano-4-hydroxy-5-methoxybenzoate
CID 134644106

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-5-nitrothiophene-2-carboxylate;ethyl 4-methoxy-5-nitrothiophene-2-carboxylate?
The IUPAC name of ethyl 4-hydroxy-5-nitrothiophene-2-carboxylate;ethyl 4-methoxy-5-nitrothiophene-2-carboxylate (CID 154984011) is ethyl 4-hydroxy-5-nitrothiophene-2-carboxylate;ethyl 4-methoxy-5-nitrothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-5-nitrothiophene-2-carboxylate;ethyl 4-methoxy-5-nitrothiophene-2-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-5-nitrothiophene-2-carboxylate;ethyl 4-methoxy-5-nitrothiophene-2-carboxylate is CCOC(=O)c1cc(O)c([N+](=O)[O-])s1.CCOC(=O)c1cc(OC)c([N+](=O)[O-])s1.
What is the InChIKey of ethyl 4-hydroxy-5-nitrothiophene-2-carboxylate;ethyl 4-methoxy-5-nitrothiophene-2-carboxylate?
The InChIKey is QTWWPDWUGZHTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5S.C7H7NO5S/c1-3-14-8(10)6-4-5(13-2)7(15-6)9(11)12;1-2-13-7(10)5-3-4(9)6(14-5)8(11)12/h4H,3H2,1-2H3;3,9H,2H2,1H3.
What are the key properties of ethyl 4-hydroxy-5-nitrothiophene-2-carboxylate;ethyl 4-methoxy-5-nitrothiophene-2-carboxylate?
ethyl 4-hydroxy-5-nitrothiophene-2-carboxylate;ethyl 4-methoxy-5-nitrothiophene-2-carboxylate has a molecular weight of 448.43 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-5-nitrothiophene-2-carboxylate;ethyl 4-methoxy-5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 154984011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).