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

C24H19NO3S — CID 57396148

IUPAC(3Z)-1-benzyl-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one
SMILESO=C1OCc2cc(-c3ccc(/C=C4/CCN(Cc5ccccc5)C4=O)s3)ccc21
InChIInChI=1S/C24H19NO3S/c26-23-18(10-11-25(23)14-16-4-2-1-3-5-16)13-20-7-9-22(29-20)17-6-8-21-19(12-17)15-28-24(21)27/h1-9,12-13H,10-11,14-15H2/b18-13-
InChIKeyQGHCFFJQOWWHKM-AQTBWJFISA-N
MW401.49 g/mol
LogP4.90
Rot. Bonds4

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

(3Z)-1-benzyl-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one (PubChem CID 57396148) has the molecular formula C24H19NO3S and a molecular weight of 401.49 g/mol. Its IUPAC name is (3Z)-1-benzyl-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one.

Molecular Properties

Compound Name(3Z)-1-benzyl-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one
PubChem CID57396148
Molecular FormulaC24H19NO3S
Molecular Weight401.49 g/mol
Exact Mass401.11
IUPAC Name(3Z)-1-benzyl-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one
SMILESO=C1OCc2cc(-c3ccc(/C=C4/CCN(Cc5ccccc5)C4=O)s3)ccc21
InChIInChI=1S/C24H19NO3S/c26-23-18(10-11-25(23)14-16-4-2-1-3-5-16)13-20-7-9-22(29-20)17-6-8-21-19(12-17)15-28-24(21)27/h1-9,12-13H,10-11,14-15H2/b18-13-
InChIKeyQGHCFFJQOWWHKM-AQTBWJFISA-N
XLogP4.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-benzyl-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one?
The IUPAC name of (3Z)-1-benzyl-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one (CID 57396148) is (3Z)-1-benzyl-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one.
What is the SMILES notation for (3Z)-1-benzyl-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one?
The canonical SMILES for (3Z)-1-benzyl-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one is O=C1OCc2cc(-c3ccc(/C=C4/CCN(Cc5ccccc5)C4=O)s3)ccc21.
What is the InChIKey of (3Z)-1-benzyl-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one?
The InChIKey is QGHCFFJQOWWHKM-AQTBWJFISA-N. The full InChI is InChI=1S/C24H19NO3S/c26-23-18(10-11-25(23)14-16-4-2-1-3-5-16)13-20-7-9-22(29-20)17-6-8-21-19(12-17)15-28-24(21)27/h1-9,12-13H,10-11,14-15H2/b18-13-.
What are the key properties of (3Z)-1-benzyl-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one?
(3Z)-1-benzyl-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one has a molecular weight of 401.49 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-benzyl-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one is sourced from PubChem (CID 57396148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).