2-[[2-[3-(2-methoxyethoxy)azetidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid

C19H21NO6S — CID 119186890

IUPAC2-[[2-[3-(2-methoxyethoxy)azetidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
SMILESCOCCOC1CN(C(=O)c2ccccc2SCc2occc2C(=O)O)C1
InChIInChI=1S/C19H21NO6S/c1-24-8-9-25-13-10-20(11-13)18(21)15-4-2-3-5-17(15)27-12-16-14(19(22)23)6-7-26-16/h2-7,13H,8-12H2,1H3,(H,22,23)
InChIKeyJSPLOOIFSJBJGQ-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.76
Rot. Bonds9

About 2-[[2-[3-(2-methoxyethoxy)azetidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid

2-[[2-[3-(2-methoxyethoxy)azetidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid (PubChem CID 119186890) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[[2-[3-(2-methoxyethoxy)azetidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[3-(2-methoxyethoxy)azetidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
PubChem CID119186890
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name2-[[2-[3-(2-methoxyethoxy)azetidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
SMILESCOCCOC1CN(C(=O)c2ccccc2SCc2occc2C(=O)O)C1
InChIInChI=1S/C19H21NO6S/c1-24-8-9-25-13-10-20(11-13)18(21)15-4-2-3-5-17(15)27-12-16-14(19(22)23)6-7-26-16/h2-7,13H,8-12H2,1H3,(H,22,23)
InChIKeyJSPLOOIFSJBJGQ-UHFFFAOYSA-N
XLogP2.76
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(2,2,6-trimethylmorpholine-4-carbonyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119182395
2-[[2-(2-carbamoylmorpholine-4-carbonyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119183357
methyl 2-[[2-(3-anilinopyrrolidine-1-carbonyl)phenyl]sulfanylmethyl]furan-3-carboxylate
CID 56580779
2-[[2-(dicyclopropylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119180062
methyl 2-[[2-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylate
CID 56547716
2-[[2-(butan-2-ylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119179086
2-[[2-[cyclobutylmethyl(methyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119183986
2-[(3-ethoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid
CID 43244832
2-[[2-(2-cyclopropylethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 120692043
2-[[2-[cyclopropylmethyl(ethyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119185074
2-[[2-[1-(oxan-4-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 120692212
2-[[2-(spiro[2.5]octan-2-ylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 120692334

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(2-methoxyethoxy)azetidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[2-[3-(2-methoxyethoxy)azetidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid (CID 119186890) is 2-[[2-[3-(2-methoxyethoxy)azetidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[2-[3-(2-methoxyethoxy)azetidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[2-[3-(2-methoxyethoxy)azetidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid is COCCOC1CN(C(=O)c2ccccc2SCc2occc2C(=O)O)C1.
What is the InChIKey of 2-[[2-[3-(2-methoxyethoxy)azetidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The InChIKey is JSPLOOIFSJBJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-24-8-9-25-13-10-20(11-13)18(21)15-4-2-3-5-17(15)27-12-16-14(19(22)23)6-7-26-16/h2-7,13H,8-12H2,1H3,(H,22,23).
What are the key properties of 2-[[2-[3-(2-methoxyethoxy)azetidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid?
2-[[2-[3-(2-methoxyethoxy)azetidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid has a molecular weight of 391.45 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(2-methoxyethoxy)azetidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid is sourced from PubChem (CID 119186890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).