[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

C31H25N3O4S — CID 2424632

About [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate (PubChem CID 2424632) has the molecular formula C31H25N3O4S and a molecular weight of 535.63 g/mol. Its IUPAC name is [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
• PubChem CID: 2424632
• Molecular Formula: C31H25N3O4S
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.16
• IUPAC Name: [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
• SMILES: COc1cccc(NC(=O)[C@H](OC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)c2ccccc2)c1
• InChI: InChI=1S/C31H25N3O4S/c1-37-26-15-8-12-24(20-26)32-31(36)30(22-10-4-2-5-11-22)38-28(35)18-17-23-21-34(25-13-6-3-7-14-25)33-29(23)27-16-9-19-39-27/h2-21,30H,1H3,(H,32,36)/b18-17+/t30-/m1/s1
• InChIKey: IPVSYUFOROTVQI-CGNIEOBSSA-N
• XLogP: 6.55
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?

The IUPAC name of [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate (CID 2424632) is [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate.

What is the SMILES notation for [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?

The canonical SMILES for [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is COc1cccc(NC(=O)[C@H](OC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)c2ccccc2)c1.

What is the InChIKey of [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?

The InChIKey is IPVSYUFOROTVQI-CGNIEOBSSA-N. The full InChI is InChI=1S/C31H25N3O4S/c1-37-26-15-8-12-24(20-26)32-31(36)30(22-10-4-2-5-11-22)38-28(35)18-17-23-21-34(25-13-6-3-7-14-25)33-29(23)27-16-9-19-39-27/h2-21,30H,1H3,(H,32,36)/b18-17+/t30-/m1/s1.

What are the key properties of [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?

[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate has a molecular weight of 535.63 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 2424632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).