2-[[2-(2,2,6-trimethylmorpholine-4-carbonyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid

C20H23NO5S — CID 119182395

IUPAC2-[[2-(2,2,6-trimethylmorpholine-4-carbonyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
SMILESCC1CN(C(=O)c2ccccc2SCc2occc2C(=O)O)CC(C)(C)O1
InChIInChI=1S/C20H23NO5S/c1-13-10-21(12-20(2,3)26-13)18(22)15-6-4-5-7-17(15)27-11-16-14(19(23)24)8-9-25-16/h4-9,13H,10-12H2,1-3H3,(H,23,24)
InChIKeyRQLRFPZVHMJAAC-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.91
Rot. Bonds5

About 2-[[2-(2,2,6-trimethylmorpholine-4-carbonyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid

2-[[2-(2,2,6-trimethylmorpholine-4-carbonyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid (PubChem CID 119182395) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-[[2-(2,2,6-trimethylmorpholine-4-carbonyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(2,2,6-trimethylmorpholine-4-carbonyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
PubChem CID119182395
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name2-[[2-(2,2,6-trimethylmorpholine-4-carbonyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
SMILESCC1CN(C(=O)c2ccccc2SCc2occc2C(=O)O)CC(C)(C)O1
InChIInChI=1S/C20H23NO5S/c1-13-10-21(12-20(2,3)26-13)18(22)15-6-4-5-7-17(15)27-11-16-14(19(23)24)8-9-25-16/h4-9,13H,10-12H2,1-3H3,(H,23,24)
InChIKeyRQLRFPZVHMJAAC-UHFFFAOYSA-N
XLogP3.91
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[3-(2-methoxyethoxy)azetidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119186890
2-[[2-(2-carbamoylmorpholine-4-carbonyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119183357
(2-bromofuran-3-yl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 106853840
2-[[2-(dicyclopropylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119180062
methyl 2-[[2-(3-anilinopyrrolidine-1-carbonyl)phenyl]sulfanylmethyl]furan-3-carboxylate
CID 56580779
(2-hydrazinylphenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 62249835
2-[[2-[cyclopropylmethyl(ethyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119185074
2-[[2-(butan-2-ylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119179086
(2,3-dihydroxyphenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 114344244
2-[[2-[cyclobutylmethyl(methyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119183986
(2-morpholin-4-ylphenyl)-[(6S)-2,2,6-trimethylmorpholin-4-yl]methanone
CID 95321116
2-[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]benzoic acid
CID 114776496

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,2,6-trimethylmorpholine-4-carbonyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[2-(2,2,6-trimethylmorpholine-4-carbonyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid (CID 119182395) is 2-[[2-(2,2,6-trimethylmorpholine-4-carbonyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[2-(2,2,6-trimethylmorpholine-4-carbonyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[2-(2,2,6-trimethylmorpholine-4-carbonyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid is CC1CN(C(=O)c2ccccc2SCc2occc2C(=O)O)CC(C)(C)O1.
What is the InChIKey of 2-[[2-(2,2,6-trimethylmorpholine-4-carbonyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The InChIKey is RQLRFPZVHMJAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-13-10-21(12-20(2,3)26-13)18(22)15-6-4-5-7-17(15)27-11-16-14(19(23)24)8-9-25-16/h4-9,13H,10-12H2,1-3H3,(H,23,24).
What are the key properties of 2-[[2-(2,2,6-trimethylmorpholine-4-carbonyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid?
2-[[2-(2,2,6-trimethylmorpholine-4-carbonyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid has a molecular weight of 389.47 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,2,6-trimethylmorpholine-4-carbonyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid is sourced from PubChem (CID 119182395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).