(3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one

C17H13NO3S — CID 53261774

IUPAC(3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one
SMILESO=C1NCC/C1=C/c1ccc(-c2ccc3c(c2)COC3=O)s1
InChIInChI=1S/C17H13NO3S/c19-16-11(5-6-18-16)8-13-2-4-15(22-13)10-1-3-14-12(7-10)9-21-17(14)20/h1-4,7-8H,5-6,9H2,(H,18,19)/b11-8-
InChIKeyQRBSMMIDEZETBB-FLIBITNWSA-N
MW311.36 g/mol
LogP2.99
Rot. Bonds2

About (3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one

(3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one (PubChem CID 53261774) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is (3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one.

Molecular Properties

Compound Name(3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one
PubChem CID53261774
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name(3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one
SMILESO=C1NCC/C1=C/c1ccc(-c2ccc3c(c2)COC3=O)s1
InChIInChI=1S/C17H13NO3S/c19-16-11(5-6-18-16)8-13-2-4-15(22-13)10-1-3-14-12(7-10)9-21-17(14)20/h1-4,7-8H,5-6,9H2,(H,18,19)/b11-8-
InChIKeyQRBSMMIDEZETBB-FLIBITNWSA-N
XLogP2.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one with MolForge

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Related Compounds

(1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90431171
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4-dimethylbenzoate
CID 2364533
4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide
CID 127029491
(3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidine-2,5-dione
CID 53261773
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,4-dimethylbenzoate
CID 2364510
(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 57399612
3-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide
CID 127029490
(3Z)-1-benzyl-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one
CID 57396148
(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 57399611
(3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]piperidin-2-one
CID 57399613
N-[3-(dimethylamino)propyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide
CID 127026990
N-methyl-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide
CID 127029494

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one?
The IUPAC name of (3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one (CID 53261774) is (3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one.
What is the SMILES notation for (3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one?
The canonical SMILES for (3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one is O=C1NCC/C1=C/c1ccc(-c2ccc3c(c2)COC3=O)s1.
What is the InChIKey of (3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one?
The InChIKey is QRBSMMIDEZETBB-FLIBITNWSA-N. The full InChI is InChI=1S/C17H13NO3S/c19-16-11(5-6-18-16)8-13-2-4-15(22-13)10-1-3-14-12(7-10)9-21-17(14)20/h1-4,7-8H,5-6,9H2,(H,18,19)/b11-8-.
What are the key properties of (3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one?
(3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one has a molecular weight of 311.36 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one is sourced from PubChem (CID 53261774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).