(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]prop-2-enamide

C33H38N4O4S — CID 154989392

About (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]prop-2-enamide

(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]prop-2-enamide (PubChem CID 154989392) has the molecular formula C33H38N4O4S and a molecular weight of 586.76 g/mol. Its IUPAC name is (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]prop-2-enamide
• PubChem CID: 154989392
• Molecular Formula: C33H38N4O4S
• Molecular Weight: 586.76 g/mol
• Exact Mass: 586.26
• IUPAC Name: (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]prop-2-enamide
• SMILES: CCCCOCCOc1ccc(-c2cccc(/C=C/C(=O)Nc3ccc([S@](=O)Cc4nncn4CCC)cc3)c2)cc1
• InChI: InChI=1S/C33H38N4O4S/c1-3-5-20-40-21-22-41-30-14-10-27(11-15-30)28-8-6-7-26(23-28)9-18-33(38)35-29-12-16-31(17-13-29)42(39)24-32-36-34-25-37(32)19-4-2/h6-18,23,25H,3-5,19-22,24H2,1-2H3,(H,35,38)/b18-9+/t42-/m1/s1
• InChIKey: QFSLZADMRXGXCK-SFUAJZAKSA-N
• XLogP: 6.51
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]prop-2-enamide (CID 154989392) is (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]prop-2-enamide is CCCCOCCOc1ccc(-c2cccc(/C=C/C(=O)Nc3ccc([S@](=O)Cc4nncn4CCC)cc3)c2)cc1.

What is the InChIKey of (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]prop-2-enamide?

The InChIKey is QFSLZADMRXGXCK-SFUAJZAKSA-N. The full InChI is InChI=1S/C33H38N4O4S/c1-3-5-20-40-21-22-41-30-14-10-27(11-15-30)28-8-6-7-26(23-28)9-18-33(38)35-29-12-16-31(17-13-29)42(39)24-32-36-34-25-37(32)19-4-2/h6-18,23,25H,3-5,19-22,24H2,1-2H3,(H,35,38)/b18-9+/t42-/m1/s1.

What are the key properties of (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]prop-2-enamide?

(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]prop-2-enamide has a molecular weight of 586.76 g/mol, XLogP of 6.51, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]prop-2-enamide is sourced from PubChem (CID 154989392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).