5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;3-ethoxy-4-phenylmethoxybenzaldehyde

C25H21NO9S — CID 162065693

IUPAC5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;3-ethoxy-4-phenylmethoxybenzaldehyde
SMILESCCOc1cc(C=O)ccc1OCc1ccccc1.O=C(O)c1cc2cc(O)c(O)c([N+](=O)[O-])c2s1
InChIInChI=1S/C16H16O3.C9H5NO6S/c1-2-18-16-10-14(11-17)8-9-15(16)19-12-13-6-4-3-5-7-13;11-4-1-3-2-5(9(13)14)17-8(3)6(7(4)12)10(15)16/h3-11H,2,12H2,1H3;1-2,11-12H,(H,13,14)
InChIKeyZAKQYLVKZCFUON-UHFFFAOYSA-N
MW511.51 g/mol
LogP5.40
Rot. Bonds8

About 5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;3-ethoxy-4-phenylmethoxybenzaldehyde

5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;3-ethoxy-4-phenylmethoxybenzaldehyde (PubChem CID 162065693) has the molecular formula C25H21NO9S and a molecular weight of 511.51 g/mol. Its IUPAC name is 5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;3-ethoxy-4-phenylmethoxybenzaldehyde.

Molecular Properties

Compound Name5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;3-ethoxy-4-phenylmethoxybenzaldehyde
PubChem CID162065693
Molecular FormulaC25H21NO9S
Molecular Weight511.51 g/mol
Exact Mass511.09
IUPAC Name5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;3-ethoxy-4-phenylmethoxybenzaldehyde
SMILESCCOc1cc(C=O)ccc1OCc1ccccc1.O=C(O)c1cc2cc(O)c(O)c([N+](=O)[O-])c2s1
InChIInChI=1S/C16H16O3.C9H5NO6S/c1-2-18-16-10-14(11-17)8-9-15(16)19-12-13-6-4-3-5-7-13;11-4-1-3-2-5(9(13)14)17-8(3)6(7(4)12)10(15)16/h3-11H,2,12H2,1H3;1-2,11-12H,(H,13,14)
InChIKeyZAKQYLVKZCFUON-UHFFFAOYSA-N
XLogP5.40
TPSA156.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.51
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

3-[(2-ethoxy-4-formylphenoxy)methyl]benzoic acid
CID 46785879
4-[(2-ethoxy-4-formylphenoxy)methyl]benzoate
CID 4745695
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506601
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitrobenzamide
CID 94831748
(4-formyl-2-phenylmethoxyphenyl) acetate
CID 71357562
3,4-bis[(4-nitrophenyl)methoxy]benzaldehyde
CID 50885590
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 41270230
3-ethoxy-4-[(4-iodophenyl)methoxy]benzaldehyde
CID 43826418
2-benzoyl-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4036263
5-formyl-2-phenylmethoxybenzoic acid
CID 969870

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;3-ethoxy-4-phenylmethoxybenzaldehyde?
The IUPAC name of 5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;3-ethoxy-4-phenylmethoxybenzaldehyde (CID 162065693) is 5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;3-ethoxy-4-phenylmethoxybenzaldehyde.
What is the SMILES notation for 5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;3-ethoxy-4-phenylmethoxybenzaldehyde?
The canonical SMILES for 5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;3-ethoxy-4-phenylmethoxybenzaldehyde is CCOc1cc(C=O)ccc1OCc1ccccc1.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;3-ethoxy-4-phenylmethoxybenzaldehyde?
The InChIKey is ZAKQYLVKZCFUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3.C9H5NO6S/c1-2-18-16-10-14(11-17)8-9-15(16)19-12-13-6-4-3-5-7-13;11-4-1-3-2-5(9(13)14)17-8(3)6(7(4)12)10(15)16/h3-11H,2,12H2,1H3;1-2,11-12H,(H,13,14).
What are the key properties of 5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;3-ethoxy-4-phenylmethoxybenzaldehyde?
5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;3-ethoxy-4-phenylmethoxybenzaldehyde has a molecular weight of 511.51 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;3-ethoxy-4-phenylmethoxybenzaldehyde is sourced from PubChem (CID 162065693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).