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

C21H27NO3S2 — CID 154618625

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

(3S)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol (PubChem CID 154618625) has the molecular formula C21H27NO3S2 and a molecular weight of 405.59 g/mol. Its IUPAC name is (3S)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol.

Molecular Properties

• Compound Name: (3S)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
• PubChem CID: 154618625
• Molecular Formula: C21H27NO3S2
• Molecular Weight: 405.59 g/mol
• Exact Mass: 405.14
• IUPAC Name: (3S)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
• SMILES: CCCC[C@@]1(C)CN(c2ccccc2)c2cc(SC)c(O)cc2S(=O)(=O)C1
• InChI: InChI=1S/C21H27NO3S2/c1-4-5-11-21(2)14-22(16-9-7-6-8-10-16)17-12-19(26-3)18(23)13-20(17)27(24,25)15-21/h6-10,12-13,23H,4-5,11,14-15H2,1-3H3/t21-/m0/s1
• InChIKey: CNJLATHUGVUFDT-NRFANRHFSA-N
• XLogP: 5.24
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.59
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol (CID 154618625) is (3S)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol.

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

The canonical SMILES for (3S)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol is CCCC[C@@]1(C)CN(c2ccccc2)c2cc(SC)c(O)cc2S(=O)(=O)C1.

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

The InChIKey is CNJLATHUGVUFDT-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27NO3S2/c1-4-5-11-21(2)14-22(16-9-7-6-8-10-16)17-12-19(26-3)18(23)13-20(17)27(24,25)15-21/h6-10,12-13,23H,4-5,11,14-15H2,1-3H3/t21-/m0/s1.

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

(3S)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol has a molecular weight of 405.59 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol is sourced from PubChem (CID 154618625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).