2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]thiomorpholin-3-yl]acetic acid

C17H19NO5S — CID 119210070

IUPAC2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]thiomorpholin-3-yl]acetic acid
SMILESCOCc1c(C(=O)N2CCSCC2CC(=O)O)oc2ccccc12
InChIInChI=1S/C17H19NO5S/c1-22-9-13-12-4-2-3-5-14(12)23-16(13)17(21)18-6-7-24-10-11(18)8-15(19)20/h2-5,11H,6-10H2,1H3,(H,19,20)
InChIKeyZBYYGPRWFKYGPA-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.61
Rot. Bonds5

About 2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]thiomorpholin-3-yl]acetic acid

2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119210070) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]thiomorpholin-3-yl]acetic acid
PubChem CID119210070
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]thiomorpholin-3-yl]acetic acid
SMILESCOCc1c(C(=O)N2CCSCC2CC(=O)O)oc2ccccc12
InChIInChI=1S/C17H19NO5S/c1-22-9-13-12-4-2-3-5-14(12)23-16(13)17(21)18-6-7-24-10-11(18)8-15(19)20/h2-5,11H,6-10H2,1H3,(H,19,20)
InChIKeyZBYYGPRWFKYGPA-UHFFFAOYSA-N
XLogP2.61
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3,7-dimethyl-1-benzofuran-2-carbonyl)thiomorpholin-3-yl]acetic acid
CID 119211060
[3-(methoxymethyl)-1-benzofuran-2-yl]-morpholin-4-ylmethanone
CID 18105358
[3-(methoxymethyl)-1-benzofuran-2-yl]-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95342641
3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 43120658
4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]morpholine-2-carboxylic acid
CID 119238690
2-[4-(4-phenylmethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 119210082
2-[4-[4-(phenoxymethyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210867
3,4-dihydro-2H-quinolin-1-yl-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
CID 18077873
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
CID 120744860
[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
CID 55601347
N-[[1-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]piperidin-3-yl]methyl]methanesulfonamide
CID 55665868
2-[4-(2-naphthalen-1-ylacetyl)thiomorpholin-3-yl]acetic acid
CID 119210887

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]thiomorpholin-3-yl]acetic acid (CID 119210070) is 2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]thiomorpholin-3-yl]acetic acid is COCc1c(C(=O)N2CCSCC2CC(=O)O)oc2ccccc12.
What is the InChIKey of 2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is ZBYYGPRWFKYGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-22-9-13-12-4-2-3-5-14(12)23-16(13)17(21)18-6-7-24-10-11(18)8-15(19)20/h2-5,11H,6-10H2,1H3,(H,19,20).
What are the key properties of 2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]thiomorpholin-3-yl]acetic acid?
2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 349.41 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).