N-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]hexanamide

C30H44N2O4S — CID 144840214

About N-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]hexanamide

N-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]hexanamide (PubChem CID 144840214) has the molecular formula C30H44N2O4S and a molecular weight of 528.76 g/mol. Its IUPAC name is N-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]hexanamide.

Molecular Properties

• Compound Name: N-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]hexanamide
• PubChem CID: 144840214
• Molecular Formula: C30H44N2O4S
• Molecular Weight: 528.76 g/mol
• Exact Mass: 528.30
• IUPAC Name: N-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]hexanamide
• SMILES: CCCCCC(=O)Nc1cccc(C2c3cc(N(C)C)ccc3S(=O)(=O)C[C@@](CC)(CCCC)C2O)c1
• InChI: InChI=1S/C30H44N2O4S/c1-6-9-11-15-27(33)31-23-14-12-13-22(19-23)28-25-20-24(32(4)5)16-17-26(25)37(35,36)21-30(8-3,29(28)34)18-10-7-2/h12-14,16-17,19-20,28-29,34H,6-11,15,18,21H2,1-5H3,(H,31,33)/t28?,29?,30-/m1/s1
• InChIKey: NJQMDSANFFNHBS-QGVFFIPKSA-N
• XLogP: 6.14
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.76
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]hexanamide?

The IUPAC name of N-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]hexanamide (CID 144840214) is N-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]hexanamide.

What is the SMILES notation for N-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]hexanamide?

The canonical SMILES for N-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]hexanamide is CCCCCC(=O)Nc1cccc(C2c3cc(N(C)C)ccc3S(=O)(=O)C[C@@](CC)(CCCC)C2O)c1.

What is the InChIKey of N-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]hexanamide?

The InChIKey is NJQMDSANFFNHBS-QGVFFIPKSA-N. The full InChI is InChI=1S/C30H44N2O4S/c1-6-9-11-15-27(33)31-23-14-12-13-22(19-23)28-25-20-24(32(4)5)16-17-26(25)37(35,36)21-30(8-3,29(28)34)18-10-7-2/h12-14,16-17,19-20,28-29,34H,6-11,15,18,21H2,1-5H3,(H,31,33)/t28?,29?,30-/m1/s1.

What are the key properties of N-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]hexanamide?

N-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]hexanamide has a molecular weight of 528.76 g/mol, XLogP of 6.14, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]hexanamide is sourced from PubChem (CID 144840214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).