5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;methyl 5,6-diethoxy-7-nitro-1-benzothiophene-2-carboxylate

C23H20N2O12S2 — CID 159188282

IUPAC5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;methyl 5,6-diethoxy-7-nitro-1-benzothiophene-2-carboxylate
SMILESCCOc1cc2cc(C(=O)OC)sc2c([N+](=O)[O-])c1OCC.O=C(O)c1cc2cc(O)c(O)c([N+](=O)[O-])c2s1
InChIInChI=1S/C14H15NO6S.C9H5NO6S/c1-4-20-9-6-8-7-10(14(16)19-3)22-13(8)11(15(17)18)12(9)21-5-2;11-4-1-3-2-5(9(13)14)17-8(3)6(7(4)12)10(15)16/h6-7H,4-5H2,1-3H3;1-2,11-12H,(H,13,14)
InChIKeyKNTNKMSUOPYXBV-UHFFFAOYSA-N
MW580.55 g/mol
LogP5.31
Rot. Bonds8

About 5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;methyl 5,6-diethoxy-7-nitro-1-benzothiophene-2-carboxylate

5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;methyl 5,6-diethoxy-7-nitro-1-benzothiophene-2-carboxylate (PubChem CID 159188282) has the molecular formula C23H20N2O12S2 and a molecular weight of 580.55 g/mol. Its IUPAC name is 5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;methyl 5,6-diethoxy-7-nitro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;methyl 5,6-diethoxy-7-nitro-1-benzothiophene-2-carboxylate
PubChem CID159188282
Molecular FormulaC23H20N2O12S2
Molecular Weight580.55 g/mol
Exact Mass580.05
IUPAC Name5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;methyl 5,6-diethoxy-7-nitro-1-benzothiophene-2-carboxylate
SMILESCCOc1cc2cc(C(=O)OC)sc2c([N+](=O)[O-])c1OCC.O=C(O)c1cc2cc(O)c(O)c([N+](=O)[O-])c2s1
InChIInChI=1S/C14H15NO6S.C9H5NO6S/c1-4-20-9-6-8-7-10(14(16)19-3)22-13(8)11(15(17)18)12(9)21-5-2;11-4-1-3-2-5(9(13)14)17-8(3)6(7(4)12)10(15)16/h6-7H,4-5H2,1-3H3;1-2,11-12H,(H,13,14)
InChIKeyKNTNKMSUOPYXBV-UHFFFAOYSA-N
XLogP5.31
TPSA208.80 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500580.55
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;3-ethoxy-4-phenylmethoxybenzaldehyde
CID 162065693
4,5-diethoxy-3-methyl-2-nitrobenzoic acid
CID 71435861
methyl 3-ethoxy-5-hydroxy-4-methoxybenzoate
CID 177233535
4,5-diethoxy-2,3-dinitrobenzaldehyde;5-ethoxy-4-hydroxy-2,3-dinitrobenzaldehyde
CID 160927262
2-ethoxy-4,6-dinitrobenzene-1,3-diol
CID 139703790
3-ethoxy-4-(4-methoxy-4-oxobutoxy)-2-nitrobenzoic acid
CID 129216946
6,7-diethoxy-4-nitro-1,3-benzothiazol-2-amine
CID 96710262
2,3-diethoxy-4,6-dinitrophenol
CID 156633172
methyl 5-hydroxy-6-methoxy-1-benzothiophene-2-carboxylate
CID 131431329
3,4,5-triethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 4152355
propyl 2,3-diethoxy-5,6-dihydroxybenzoate
CID 87961325
3-ethoxy-5-nitro-2-propoxybenzoic acid
CID 100583944

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;methyl 5,6-diethoxy-7-nitro-1-benzothiophene-2-carboxylate?
The IUPAC name of 5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;methyl 5,6-diethoxy-7-nitro-1-benzothiophene-2-carboxylate (CID 159188282) is 5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;methyl 5,6-diethoxy-7-nitro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;methyl 5,6-diethoxy-7-nitro-1-benzothiophene-2-carboxylate?
The canonical SMILES for 5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;methyl 5,6-diethoxy-7-nitro-1-benzothiophene-2-carboxylate is CCOc1cc2cc(C(=O)OC)sc2c([N+](=O)[O-])c1OCC.O=C(O)c1cc2cc(O)c(O)c([N+](=O)[O-])c2s1.
What is the InChIKey of 5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;methyl 5,6-diethoxy-7-nitro-1-benzothiophene-2-carboxylate?
The InChIKey is KNTNKMSUOPYXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO6S.C9H5NO6S/c1-4-20-9-6-8-7-10(14(16)19-3)22-13(8)11(15(17)18)12(9)21-5-2;11-4-1-3-2-5(9(13)14)17-8(3)6(7(4)12)10(15)16/h6-7H,4-5H2,1-3H3;1-2,11-12H,(H,13,14).
What are the key properties of 5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;methyl 5,6-diethoxy-7-nitro-1-benzothiophene-2-carboxylate?
5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;methyl 5,6-diethoxy-7-nitro-1-benzothiophene-2-carboxylate has a molecular weight of 580.55 g/mol, XLogP of 5.31, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;methyl 5,6-diethoxy-7-nitro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 159188282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).