1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]pyrrolidine-2-carboxylic acid

C20H17NO6S — CID 4912180

IUPAC1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C1C(=Cc2cccs2)Oc2cc(OCC(=O)N3CCCC3C(=O)O)ccc21
InChIInChI=1S/C20H17NO6S/c22-18(21-7-1-4-15(21)20(24)25)11-26-12-5-6-14-16(9-12)27-17(19(14)23)10-13-3-2-8-28-13/h2-3,5-6,8-10,15H,1,4,7,11H2,(H,24,25)
InChIKeyAKMCHJWYWQLTSN-UHFFFAOYSA-N
MW399.42 g/mol
LogP2.82
Rot. Bonds5

About 1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]pyrrolidine-2-carboxylic acid

1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 4912180) has the molecular formula C20H17NO6S and a molecular weight of 399.42 g/mol. Its IUPAC name is 1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID4912180
Molecular FormulaC20H17NO6S
Molecular Weight399.42 g/mol
Exact Mass399.08
IUPAC Name1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C1C(=Cc2cccs2)Oc2cc(OCC(=O)N3CCCC3C(=O)O)ccc21
InChIInChI=1S/C20H17NO6S/c22-18(21-7-1-4-15(21)20(24)25)11-26-12-5-6-14-16(9-12)27-17(19(14)23)10-13-3-2-8-28-13/h2-3,5-6,8-10,15H,1,4,7,11H2,(H,24,25)
InChIKeyAKMCHJWYWQLTSN-UHFFFAOYSA-N
XLogP2.82
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate
CID 6228985
ethyl 1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate
CID 4912471
ethyl 2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetate
CID 6316307
propan-2-yl 2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetate
CID 6317600
[(2E)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 945808
(2S)-2-[[2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid
CID 92946923
[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2-methylpropanoate
CID 6315105
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-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 4967059
(2R)-1-[2-(3-methoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 39165023
(2R)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78921941
(2R)-1-[2-(4-phenylmethoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 119370502

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]pyrrolidine-2-carboxylic acid (CID 4912180) is 1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]pyrrolidine-2-carboxylic acid is O=C1C(=Cc2cccs2)Oc2cc(OCC(=O)N3CCCC3C(=O)O)ccc21.
What is the InChIKey of 1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AKMCHJWYWQLTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6S/c22-18(21-7-1-4-15(21)20(24)25)11-26-12-5-6-14-16(9-12)27-17(19(14)23)10-13-3-2-8-28-13/h2-3,5-6,8-10,15H,1,4,7,11H2,(H,24,25).
What are the key properties of 1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]pyrrolidine-2-carboxylic acid?
1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 399.42 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4912180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).