(4R)-3,3-bis(butylamino)-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C34H47N3O5S — CID 155033442

About (4R)-3,3-bis(butylamino)-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

(4R)-3,3-bis(butylamino)-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 155033442) has the molecular formula C34H47N3O5S and a molecular weight of 609.83 g/mol. Its IUPAC name is (4R)-3,3-bis(butylamino)-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

• Compound Name: (4R)-3,3-bis(butylamino)-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
• PubChem CID: 155033442
• Molecular Formula: C34H47N3O5S
• Molecular Weight: 609.83 g/mol
• Exact Mass: 609.32
• IUPAC Name: (4R)-3,3-bis(butylamino)-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
• SMILES: CCCCNC1(NCCCC)CS(=O)(=O)c2ccc(N(C)C)cc2C(c2ccc(OCc3ccc(CO)cc3)cc2)[C@H]1O
• InChI: InChI=1S/C34H47N3O5S/c1-5-7-19-35-34(36-20-8-6-2)24-43(40,41)31-18-15-28(37(3)4)21-30(31)32(33(34)39)27-13-16-29(17-14-27)42-23-26-11-9-25(22-38)10-12-26/h9-18,21,32-33,35-36,38-39H,5-8,19-20,22-24H2,1-4H3/t32?,33-/m1/s1
• InChIKey: SUMLVIVHCSIYEV-ZHZZGXISSA-N
• XLogP: 4.58
• TPSA: 111.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.83
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-3,3-bis(butylamino)-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?

The IUPAC name of (4R)-3,3-bis(butylamino)-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 155033442) is (4R)-3,3-bis(butylamino)-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

What is the SMILES notation for (4R)-3,3-bis(butylamino)-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?

The canonical SMILES for (4R)-3,3-bis(butylamino)-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCCNC1(NCCCC)CS(=O)(=O)c2ccc(N(C)C)cc2C(c2ccc(OCc3ccc(CO)cc3)cc2)[C@H]1O.

What is the InChIKey of (4R)-3,3-bis(butylamino)-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?

The InChIKey is SUMLVIVHCSIYEV-ZHZZGXISSA-N. The full InChI is InChI=1S/C34H47N3O5S/c1-5-7-19-35-34(36-20-8-6-2)24-43(40,41)31-18-15-28(37(3)4)21-30(31)32(33(34)39)27-13-16-29(17-14-27)42-23-26-11-9-25(22-38)10-12-26/h9-18,21,32-33,35-36,38-39H,5-8,19-20,22-24H2,1-4H3/t32?,33-/m1/s1.

What are the key properties of (4R)-3,3-bis(butylamino)-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?

(4R)-3,3-bis(butylamino)-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 609.83 g/mol, XLogP of 4.58, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3,3-bis(butylamino)-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 155033442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).