3-hydroxy-2-[[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid

C18H15NO7S — CID 4976476

IUPAC3-hydroxy-2-[[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid
SMILESO=C(COc1ccc2c(c1)OC(=Cc1cccs1)C2=O)NC(CO)C(=O)O
InChIInChI=1S/C18H15NO7S/c20-8-13(18(23)24)19-16(21)9-25-10-3-4-12-14(6-10)26-15(17(12)22)7-11-2-1-5-27-11/h1-7,13,20H,8-9H2,(H,19,21)(H,23,24)
InChIKeyBJMYCMVUXUQPAF-UHFFFAOYSA-N
MW389.39 g/mol
LogP1.30
Rot. Bonds7

About 3-hydroxy-2-[[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid

3-hydroxy-2-[[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid (PubChem CID 4976476) has the molecular formula C18H15NO7S and a molecular weight of 389.39 g/mol. Its IUPAC name is 3-hydroxy-2-[[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid
PubChem CID4976476
Molecular FormulaC18H15NO7S
Molecular Weight389.39 g/mol
Exact Mass389.06
IUPAC Name3-hydroxy-2-[[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid
SMILESO=C(COc1ccc2c(c1)OC(=Cc1cccs1)C2=O)NC(CO)C(=O)O
InChIInChI=1S/C18H15NO7S/c20-8-13(18(23)24)19-16(21)9-25-10-3-4-12-14(6-10)26-15(17(12)22)7-11-2-1-5-27-11/h1-7,13,20H,8-9H2,(H,19,21)(H,23,24)
InChIKeyBJMYCMVUXUQPAF-UHFFFAOYSA-N
XLogP1.30
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid
CID 92946923
N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide
CID 97263072
2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide
CID 5266418
N-(4-methoxyphenyl)-2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide
CID 4899910
propan-2-yl 2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetate
CID 6317600
ethyl 2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetate
CID 6316307
methyl 2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]propanoate
CID 4299928
methyl (2R)-2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]propanoate
CID 2003927
2-[[2-[[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid
CID 4907305
1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]pyrrolidine-2-carboxylic acid
CID 4912180
(2R)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-phenylpropanoic acid
CID 163006294
2-[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid
CID 4967074

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid (CID 4976476) is 3-hydroxy-2-[[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid is O=C(COc1ccc2c(c1)OC(=Cc1cccs1)C2=O)NC(CO)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid?
The InChIKey is BJMYCMVUXUQPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO7S/c20-8-13(18(23)24)19-16(21)9-25-10-3-4-12-14(6-10)26-15(17(12)22)7-11-2-1-5-27-11/h1-7,13,20H,8-9H2,(H,19,21)(H,23,24).
What are the key properties of 3-hydroxy-2-[[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid?
3-hydroxy-2-[[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid has a molecular weight of 389.39 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid is sourced from PubChem (CID 4976476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).