(E)-N-[(2-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide

C26H26N2O3S — CID 55498850

About (E)-N-[(2-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide

(E)-N-[(2-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 55498850) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is (E)-N-[(2-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
• PubChem CID: 55498850
• Molecular Formula: C26H26N2O3S
• Molecular Weight: 446.57 g/mol
• Exact Mass: 446.17
• IUPAC Name: (E)-N-[(2-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
• SMILES: COc1ccccc1CN(Cc1cccs1)C(=O)/C=C/c1ccc(N2CCCC2=O)cc1
• InChI: InChI=1S/C26H26N2O3S/c1-31-24-8-3-2-6-21(24)18-27(19-23-7-5-17-32-23)25(29)15-12-20-10-13-22(14-11-20)28-16-4-9-26(28)30/h2-3,5-8,10-15,17H,4,9,16,18-19H2,1H3/b15-12+
• InChIKey: NCGGSRRDNSLYSU-NTCAYCPXSA-N
• XLogP: 5.13
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.57
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide?

The IUPAC name of (E)-N-[(2-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 55498850) is (E)-N-[(2-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[(2-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide?

The canonical SMILES for (E)-N-[(2-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide is COc1ccccc1CN(Cc1cccs1)C(=O)/C=C/c1ccc(N2CCCC2=O)cc1.

What is the InChIKey of (E)-N-[(2-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide?

The InChIKey is NCGGSRRDNSLYSU-NTCAYCPXSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-31-24-8-3-2-6-21(24)18-27(19-23-7-5-17-32-23)25(29)15-12-20-10-13-22(14-11-20)28-16-4-9-26(28)30/h2-3,5-8,10-15,17H,4,9,16,18-19H2,1H3/b15-12+.

What are the key properties of (E)-N-[(2-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide?

(E)-N-[(2-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 446.57 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 55498850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).