(3Z)-1-[(4-methoxyphenyl)methyl]-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one

C25H21NO4S — CID 57397969

IUPAC(3Z)-1-[(4-methoxyphenyl)methyl]-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one
SMILESCOc1ccc(CN2CC/C(=C/c3ccc(-c4ccc5c(c4)COC5=O)s3)C2=O)cc1
InChIInChI=1S/C25H21NO4S/c1-29-20-5-2-16(3-6-20)14-26-11-10-18(24(26)27)13-21-7-9-23(31-21)17-4-8-22-19(12-17)15-30-25(22)28/h2-9,12-13H,10-11,14-15H2,1H3/b18-13-
InChIKeyVUGMTXLOCMZGTO-AQTBWJFISA-N
MW431.51 g/mol
LogP4.91
Rot. Bonds5

About (3Z)-1-[(4-methoxyphenyl)methyl]-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one

(3Z)-1-[(4-methoxyphenyl)methyl]-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one (PubChem CID 57397969) has the molecular formula C25H21NO4S and a molecular weight of 431.51 g/mol. Its IUPAC name is (3Z)-1-[(4-methoxyphenyl)methyl]-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one.

Molecular Properties

Compound Name(3Z)-1-[(4-methoxyphenyl)methyl]-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one
PubChem CID57397969
Molecular FormulaC25H21NO4S
Molecular Weight431.51 g/mol
Exact Mass431.12
IUPAC Name(3Z)-1-[(4-methoxyphenyl)methyl]-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one
SMILESCOc1ccc(CN2CC/C(=C/c3ccc(-c4ccc5c(c4)COC5=O)s3)C2=O)cc1
InChIInChI=1S/C25H21NO4S/c1-29-20-5-2-16(3-6-20)14-26-11-10-18(24(26)27)13-21-7-9-23(31-21)17-4-8-22-19(12-17)15-30-25(22)28/h2-9,12-13H,10-11,14-15H2,1H3/b18-13-
InChIKeyVUGMTXLOCMZGTO-AQTBWJFISA-N
XLogP4.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(4-methoxyphenyl)methyl]-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one?
The IUPAC name of (3Z)-1-[(4-methoxyphenyl)methyl]-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one (CID 57397969) is (3Z)-1-[(4-methoxyphenyl)methyl]-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one.
What is the SMILES notation for (3Z)-1-[(4-methoxyphenyl)methyl]-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one?
The canonical SMILES for (3Z)-1-[(4-methoxyphenyl)methyl]-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one is COc1ccc(CN2CC/C(=C/c3ccc(-c4ccc5c(c4)COC5=O)s3)C2=O)cc1.
What is the InChIKey of (3Z)-1-[(4-methoxyphenyl)methyl]-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one?
The InChIKey is VUGMTXLOCMZGTO-AQTBWJFISA-N. The full InChI is InChI=1S/C25H21NO4S/c1-29-20-5-2-16(3-6-20)14-26-11-10-18(24(26)27)13-21-7-9-23(31-21)17-4-8-22-19(12-17)15-30-25(22)28/h2-9,12-13H,10-11,14-15H2,1H3/b18-13-.
What are the key properties of (3Z)-1-[(4-methoxyphenyl)methyl]-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one?
(3Z)-1-[(4-methoxyphenyl)methyl]-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one has a molecular weight of 431.51 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-[(4-methoxyphenyl)methyl]-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one is sourced from PubChem (CID 57397969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).