3-butyl-7-(dimethylamino)-3-methyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol

C22H30N2O3S — CID 154618730

About 3-butyl-7-(dimethylamino)-3-methyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol

3-butyl-7-(dimethylamino)-3-methyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol (PubChem CID 154618730) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is 3-butyl-7-(dimethylamino)-3-methyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol.

Molecular Properties

• Compound Name: 3-butyl-7-(dimethylamino)-3-methyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
• PubChem CID: 154618730
• Molecular Formula: C22H30N2O3S
• Molecular Weight: 402.56 g/mol
• Exact Mass: 402.20
• IUPAC Name: 3-butyl-7-(dimethylamino)-3-methyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
• SMILES: CCCCC1(C)CN(c2ccccc2)c2cc(N(C)C)c(O)cc2S(=O)(=O)C1
• InChI: InChI=1S/C22H30N2O3S/c1-5-6-12-22(2)15-24(17-10-8-7-9-11-17)19-13-18(23(3)4)20(25)14-21(19)28(26,27)16-22/h7-11,13-14,25H,5-6,12,15-16H2,1-4H3
• InChIKey: HRBJBLXBXLYXAF-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.56
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-(dimethylamino)-3-methyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol?

The IUPAC name of 3-butyl-7-(dimethylamino)-3-methyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol (CID 154618730) is 3-butyl-7-(dimethylamino)-3-methyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol.

What is the SMILES notation for 3-butyl-7-(dimethylamino)-3-methyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol?

The canonical SMILES for 3-butyl-7-(dimethylamino)-3-methyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol is CCCCC1(C)CN(c2ccccc2)c2cc(N(C)C)c(O)cc2S(=O)(=O)C1.

What is the InChIKey of 3-butyl-7-(dimethylamino)-3-methyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol?

The InChIKey is HRBJBLXBXLYXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-5-6-12-22(2)15-24(17-10-8-7-9-11-17)19-13-18(23(3)4)20(25)14-21(19)28(26,27)16-22/h7-11,13-14,25H,5-6,12,15-16H2,1-4H3.

What are the key properties of 3-butyl-7-(dimethylamino)-3-methyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol?

3-butyl-7-(dimethylamino)-3-methyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol has a molecular weight of 402.56 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-7-(dimethylamino)-3-methyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol is sourced from PubChem (CID 154618730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).