5-[(3,4-dimethoxyphenyl)-(ethylideneamino)oxymethyl]thiophene-2-carboxylic acid

C16H17NO5S — CID 173174486

IUPAC5-[(3,4-dimethoxyphenyl)-(ethylideneamino)oxymethyl]thiophene-2-carboxylic acid
SMILESCC=NOC(c1ccc(OC)c(OC)c1)c1ccc(C(=O)O)s1
InChIInChI=1S/C16H17NO5S/c1-4-17-22-15(13-7-8-14(23-13)16(18)19)10-5-6-11(20-2)12(9-10)21-3/h4-9,15H,1-3H3,(H,18,19)
InChIKeyVYMCXBXJASGYNW-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.58
Rot. Bonds7

About 5-[(3,4-dimethoxyphenyl)-(ethylideneamino)oxymethyl]thiophene-2-carboxylic acid

5-[(3,4-dimethoxyphenyl)-(ethylideneamino)oxymethyl]thiophene-2-carboxylic acid (PubChem CID 173174486) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)-(ethylideneamino)oxymethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)-(ethylideneamino)oxymethyl]thiophene-2-carboxylic acid
PubChem CID173174486
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name5-[(3,4-dimethoxyphenyl)-(ethylideneamino)oxymethyl]thiophene-2-carboxylic acid
SMILESCC=NOC(c1ccc(OC)c(OC)c1)c1ccc(C(=O)O)s1
InChIInChI=1S/C16H17NO5S/c1-4-17-22-15(13-7-8-14(23-13)16(18)19)10-5-6-11(20-2)12(9-10)21-3/h4-9,15H,1-3H3,(H,18,19)
InChIKeyVYMCXBXJASGYNW-UHFFFAOYSA-N
XLogP3.58
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(3,4-dimethoxyphenyl)-[(E)-ethylideneamino]oxymethyl]thiophene-2-carboxylic acid
CID 21082353
5-[[(E)-ethylideneamino]oxy-(4-fluorophenyl)methyl]thiophene-2-carboxylic acid
CID 21082354
5-[[(E)-ethylideneamino]oxy-(4-propylphenyl)methyl]thiophene-2-carboxylic acid
CID 21082355
2-(3,4-dimethoxyphenyl)-2-fluoroacetic acid
CID 53441736
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
2-(3,4-dimethoxyphenyl)but-3-enoic acid;ethene
CID 143227697
2-(3,4-dimethoxyphenyl)-2-(propan-2-ylamino)acetic acid
CID 43754348
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
2-[[carboxy-(3,4-dimethoxyphenyl)methyl]amino]propanoic acid
CID 82344855
4,5-dimethoxythiophene-2-carboxylic acid
CID 69334026
5-[(4-carbamoyl-2-methoxyphenoxy)methyl]thiophene-2-carboxylic acid
CID 63379921
1-chloro-1-(4-methoxy-3-propoxyphenyl)butan-2-one
CID 82161257

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)-(ethylideneamino)oxymethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)-(ethylideneamino)oxymethyl]thiophene-2-carboxylic acid (CID 173174486) is 5-[(3,4-dimethoxyphenyl)-(ethylideneamino)oxymethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)-(ethylideneamino)oxymethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)-(ethylideneamino)oxymethyl]thiophene-2-carboxylic acid is CC=NOC(c1ccc(OC)c(OC)c1)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)-(ethylideneamino)oxymethyl]thiophene-2-carboxylic acid?
The InChIKey is VYMCXBXJASGYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-4-17-22-15(13-7-8-14(23-13)16(18)19)10-5-6-11(20-2)12(9-10)21-3/h4-9,15H,1-3H3,(H,18,19).
What are the key properties of 5-[(3,4-dimethoxyphenyl)-(ethylideneamino)oxymethyl]thiophene-2-carboxylic acid?
5-[(3,4-dimethoxyphenyl)-(ethylideneamino)oxymethyl]thiophene-2-carboxylic acid has a molecular weight of 335.38 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)-(ethylideneamino)oxymethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 173174486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).