(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2,3-dimethoxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide

C36H43N3O6S — CID 154989365

About (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2,3-dimethoxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide

(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2,3-dimethoxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide (PubChem CID 154989365) has the molecular formula C36H43N3O6S and a molecular weight of 645.82 g/mol. Its IUPAC name is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2,3-dimethoxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2,3-dimethoxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
• PubChem CID: 154989365
• Molecular Formula: C36H43N3O6S
• Molecular Weight: 645.82 g/mol
• Exact Mass: 645.29
• IUPAC Name: (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2,3-dimethoxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
• SMILES: CCCCOCCOc1ccc(-c2cc(/C=C/C(=O)Nc3ccc([S@](=O)Cc4cncn4CCC)cc3)c(OC)c(OC)c2)cc1
• InChI: InChI=1S/C36H43N3O6S/c1-5-7-19-44-20-21-45-32-13-8-27(9-14-32)29-22-28(36(43-4)34(23-29)42-3)10-17-35(40)38-30-11-15-33(16-12-30)46(41)25-31-24-37-26-39(31)18-6-2/h8-17,22-24,26H,5-7,18-21,25H2,1-4H3,(H,38,40)/b17-10+/t46-/m1/s1
• InChIKey: ZHQKYGBFSNGCQZ-QKNVJUQKSA-N
• XLogP: 7.13
• TPSA: 100.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.82
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2,3-dimethoxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2,3-dimethoxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide (CID 154989365) is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2,3-dimethoxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2,3-dimethoxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2,3-dimethoxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide is CCCCOCCOc1ccc(-c2cc(/C=C/C(=O)Nc3ccc([S@](=O)Cc4cncn4CCC)cc3)c(OC)c(OC)c2)cc1.

What is the InChIKey of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2,3-dimethoxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?

The InChIKey is ZHQKYGBFSNGCQZ-QKNVJUQKSA-N. The full InChI is InChI=1S/C36H43N3O6S/c1-5-7-19-44-20-21-45-32-13-8-27(9-14-32)29-22-28(36(43-4)34(23-29)42-3)10-17-35(40)38-30-11-15-33(16-12-30)46(41)25-31-24-37-26-39(31)18-6-2/h8-17,22-24,26H,5-7,18-21,25H2,1-4H3,(H,38,40)/b17-10+/t46-/m1/s1.

What are the key properties of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2,3-dimethoxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?

(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2,3-dimethoxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide has a molecular weight of 645.82 g/mol, XLogP of 7.13, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2,3-dimethoxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide is sourced from PubChem (CID 154989365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).