(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6,2-benzothiazepin-4-ol

C31H47IN2O6S — CID 142010704

About (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6,2-benzothiazepin-4-ol

(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6,2-benzothiazepin-4-ol (PubChem CID 142010704) has the molecular formula C31H47IN2O6S and a molecular weight of 702.70 g/mol. Its IUPAC name is (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6,2-benzothiazepin-4-ol.

Molecular Properties

• Compound Name: (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6,2-benzothiazepin-4-ol
• PubChem CID: 142010704
• Molecular Formula: C31H47IN2O6S
• Molecular Weight: 702.70 g/mol
• Exact Mass: 702.22
• IUPAC Name: (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6,2-benzothiazepin-4-ol
• SMILES: CCCCC1(CCCC)NS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCCOCCI)cc2)[C@H]1O
• InChI: InChI=1S/C31H47IN2O6S/c1-5-7-15-31(16-8-6-2)30(35)29(27-23-25(34(3)4)11-14-28(27)41(36,37)33-31)24-9-12-26(13-10-24)40-22-21-39-20-19-38-18-17-32/h9-14,23,29-30,33,35H,5-8,15-22H2,1-4H3/t29-,30-/m1/s1
• InChIKey: QMXZQRUKERPRHF-LOYHVIPDSA-N
• XLogP: 5.50
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.70
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6,2-benzothiazepin-4-ol?

The IUPAC name of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6,2-benzothiazepin-4-ol (CID 142010704) is (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6,2-benzothiazepin-4-ol.

What is the SMILES notation for (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6,2-benzothiazepin-4-ol?

The canonical SMILES for (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6,2-benzothiazepin-4-ol is CCCCC1(CCCC)NS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCCOCCI)cc2)[C@H]1O.

What is the InChIKey of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6,2-benzothiazepin-4-ol?

The InChIKey is QMXZQRUKERPRHF-LOYHVIPDSA-N. The full InChI is InChI=1S/C31H47IN2O6S/c1-5-7-15-31(16-8-6-2)30(35)29(27-23-25(34(3)4)11-14-28(27)41(36,37)33-31)24-9-12-26(13-10-24)40-22-21-39-20-19-38-18-17-32/h9-14,23,29-30,33,35H,5-8,15-22H2,1-4H3/t29-,30-/m1/s1.

What are the key properties of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6,2-benzothiazepin-4-ol?

(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6,2-benzothiazepin-4-ol has a molecular weight of 702.70 g/mol, XLogP of 5.50, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6,2-benzothiazepin-4-ol is sourced from PubChem (CID 142010704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).