(E)-2-methyl-3-[3-(4-propoxyphenyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide

C32H35N3O3S — CID 154989428

About (E)-2-methyl-3-[3-(4-propoxyphenyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide

(E)-2-methyl-3-[3-(4-propoxyphenyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide (PubChem CID 154989428) has the molecular formula C32H35N3O3S and a molecular weight of 541.72 g/mol. Its IUPAC name is (E)-2-methyl-3-[3-(4-propoxyphenyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-methyl-3-[3-(4-propoxyphenyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
• PubChem CID: 154989428
• Molecular Formula: C32H35N3O3S
• Molecular Weight: 541.72 g/mol
• Exact Mass: 541.24
• IUPAC Name: (E)-2-methyl-3-[3-(4-propoxyphenyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
• SMILES: CCCOc1ccc(-c2cccc(/C=C(\C)C(=O)Nc3ccc([S@@](=O)Cc4cncn4CCC)cc3)c2)cc1
• InChI: InChI=1S/C32H35N3O3S/c1-4-17-35-23-33-21-29(35)22-39(37)31-15-11-28(12-16-31)34-32(36)24(3)19-25-7-6-8-27(20-25)26-9-13-30(14-10-26)38-18-5-2/h6-16,19-21,23H,4-5,17-18,22H2,1-3H3,(H,34,36)/b24-19+/t39-/m0/s1
• InChIKey: RMIUSRHMVRILTI-VBOQCTLFSA-N
• XLogP: 7.10
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.72
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-[3-(4-propoxyphenyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-2-methyl-3-[3-(4-propoxyphenyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide (CID 154989428) is (E)-2-methyl-3-[3-(4-propoxyphenyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-2-methyl-3-[3-(4-propoxyphenyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-2-methyl-3-[3-(4-propoxyphenyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide is CCCOc1ccc(-c2cccc(/C=C(\C)C(=O)Nc3ccc([S@@](=O)Cc4cncn4CCC)cc3)c2)cc1.

What is the InChIKey of (E)-2-methyl-3-[3-(4-propoxyphenyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?

The InChIKey is RMIUSRHMVRILTI-VBOQCTLFSA-N. The full InChI is InChI=1S/C32H35N3O3S/c1-4-17-35-23-33-21-29(35)22-39(37)31-15-11-28(12-16-31)34-32(36)24(3)19-25-7-6-8-27(20-25)26-9-13-30(14-10-26)38-18-5-2/h6-16,19-21,23H,4-5,17-18,22H2,1-3H3,(H,34,36)/b24-19+/t39-/m0/s1.

What are the key properties of (E)-2-methyl-3-[3-(4-propoxyphenyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?

(E)-2-methyl-3-[3-(4-propoxyphenyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide has a molecular weight of 541.72 g/mol, XLogP of 7.10, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-methyl-3-[3-(4-propoxyphenyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide is sourced from PubChem (CID 154989428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).