7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyrimidin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide

C38H44N4O4S — CID 3013555

About 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyrimidin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide

7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyrimidin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide (PubChem CID 3013555) has the molecular formula C38H44N4O4S and a molecular weight of 652.86 g/mol. Its IUPAC name is 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyrimidin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyrimidin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
• PubChem CID: 3013555
• Molecular Formula: C38H44N4O4S
• Molecular Weight: 652.86 g/mol
• Exact Mass: 652.31
• IUPAC Name: 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyrimidin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
• SMILES: CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(S(=O)Cc4ncccn4)cc2)CCN3CC(C)C)cc1
• InChI: InChI=1S/C38H44N4O4S/c1-4-5-21-45-22-23-46-34-12-7-29(8-13-34)30-9-16-36-32(24-30)25-31(17-20-42(36)26-28(2)3)38(43)41-33-10-14-35(15-11-33)47(44)27-37-39-18-6-19-40-37/h6-16,18-19,24-25,28H,4-5,17,20-23,26-27H2,1-3H3,(H,41,43)
• InChIKey: ADJRGXXHFSUQCL-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.86
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyrimidin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide?

The IUPAC name of 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyrimidin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide (CID 3013555) is 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyrimidin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide.

What is the SMILES notation for 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyrimidin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide?

The canonical SMILES for 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyrimidin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide is CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(S(=O)Cc4ncccn4)cc2)CCN3CC(C)C)cc1.

What is the InChIKey of 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyrimidin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide?

The InChIKey is ADJRGXXHFSUQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O4S/c1-4-5-21-45-22-23-46-34-12-7-29(8-13-34)30-9-16-36-32(24-30)25-31(17-20-42(36)26-28(2)3)38(43)41-33-10-14-35(15-11-33)47(44)27-37-39-18-6-19-40-37/h6-16,18-19,24-25,28H,4-5,17,20-23,26-27H2,1-3H3,(H,41,43).

What are the key properties of 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyrimidin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide?

7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyrimidin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide has a molecular weight of 652.86 g/mol, XLogP of 7.54, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyrimidin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide is sourced from PubChem (CID 3013555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).