5-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-ylmethylideneamino)oxyethyl]thiophene-2-carboxylic acid

C18H17NO5S — CID 91091354

IUPAC5-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-ylmethylideneamino)oxyethyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(CC2=CC=CCC2)ON=CC2=COC=CO2)s1
InChIInChI=1S/C18H17NO5S/c20-18(21)17-7-6-16(25-17)15(10-13-4-2-1-3-5-13)24-19-11-14-12-22-8-9-23-14/h1-2,4,6-9,11-12,15H,3,5,10H2,(H,20,21)
InChIKeyARPCGKVPYYIEEU-UHFFFAOYSA-N
MW359.40 g/mol
LogP4.52
Rot. Bonds7

About 5-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-ylmethylideneamino)oxyethyl]thiophene-2-carboxylic acid

5-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-ylmethylideneamino)oxyethyl]thiophene-2-carboxylic acid (PubChem CID 91091354) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is 5-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-ylmethylideneamino)oxyethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-ylmethylideneamino)oxyethyl]thiophene-2-carboxylic acid
PubChem CID91091354
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Name5-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-ylmethylideneamino)oxyethyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(CC2=CC=CCC2)ON=CC2=COC=CO2)s1
InChIInChI=1S/C18H17NO5S/c20-18(21)17-7-6-16(25-17)15(10-13-4-2-1-3-5-13)24-19-11-14-12-22-8-9-23-14/h1-2,4,6-9,11-12,15H,3,5,10H2,(H,20,21)
InChIKeyARPCGKVPYYIEEU-UHFFFAOYSA-N
XLogP4.52
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 54.52
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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Frequently Asked Questions

What is the IUPAC name of 5-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-ylmethylideneamino)oxyethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-ylmethylideneamino)oxyethyl]thiophene-2-carboxylic acid (CID 91091354) is 5-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-ylmethylideneamino)oxyethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-ylmethylideneamino)oxyethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-ylmethylideneamino)oxyethyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(C(CC2=CC=CCC2)ON=CC2=COC=CO2)s1.
What is the InChIKey of 5-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-ylmethylideneamino)oxyethyl]thiophene-2-carboxylic acid?
The InChIKey is ARPCGKVPYYIEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S/c20-18(21)17-7-6-16(25-17)15(10-13-4-2-1-3-5-13)24-19-11-14-12-22-8-9-23-14/h1-2,4,6-9,11-12,15H,3,5,10H2,(H,20,21).
What are the key properties of 5-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-ylmethylideneamino)oxyethyl]thiophene-2-carboxylic acid?
5-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-ylmethylideneamino)oxyethyl]thiophene-2-carboxylic acid has a molecular weight of 359.40 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-ylmethylideneamino)oxyethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 91091354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).