tert-butyl (E)-4-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]but-2-enoate

C28H38N2O5S2 — CID 169162081

About tert-butyl (E)-4-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]but-2-enoate

tert-butyl (E)-4-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]but-2-enoate (PubChem CID 169162081) has the molecular formula C28H38N2O5S2 and a molecular weight of 546.76 g/mol. Its IUPAC name is tert-butyl (E)-4-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]but-2-enoate.

Molecular Properties

• Compound Name: tert-butyl (E)-4-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]but-2-enoate
• PubChem CID: 169162081
• Molecular Formula: C28H38N2O5S2
• Molecular Weight: 546.76 g/mol
• Exact Mass: 546.22
• IUPAC Name: tert-butyl (E)-4-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]but-2-enoate
• SMILES: CCCCC1CN(c2ccccc2)c2cc(SC)c(OC/C=C/C(=O)OC(C)(C)C)cc2S(=O)(=O)N1C
• InChI: InChI=1S/C28H38N2O5S2/c1-7-8-13-22-20-30(21-14-10-9-11-15-21)23-18-25(36-6)24(19-26(23)37(32,33)29(22)5)34-17-12-16-27(31)35-28(2,3)4/h9-12,14-16,18-19,22H,7-8,13,17,20H2,1-6H3/b16-12+
• InChIKey: LQVHBIZLDIAHKE-FOWTUZBSSA-N
• XLogP: 6.02
• TPSA: 76.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.76
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-4-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]but-2-enoate?

The IUPAC name of tert-butyl (E)-4-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]but-2-enoate (CID 169162081) is tert-butyl (E)-4-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]but-2-enoate.

What is the SMILES notation for tert-butyl (E)-4-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]but-2-enoate?

The canonical SMILES for tert-butyl (E)-4-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]but-2-enoate is CCCCC1CN(c2ccccc2)c2cc(SC)c(OC/C=C/C(=O)OC(C)(C)C)cc2S(=O)(=O)N1C.

What is the InChIKey of tert-butyl (E)-4-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]but-2-enoate?

The InChIKey is LQVHBIZLDIAHKE-FOWTUZBSSA-N. The full InChI is InChI=1S/C28H38N2O5S2/c1-7-8-13-22-20-30(21-14-10-9-11-15-21)23-18-25(36-6)24(19-26(23)37(32,33)29(22)5)34-17-12-16-27(31)35-28(2,3)4/h9-12,14-16,18-19,22H,7-8,13,17,20H2,1-6H3/b16-12+.

What are the key properties of tert-butyl (E)-4-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]but-2-enoate?

tert-butyl (E)-4-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]but-2-enoate has a molecular weight of 546.76 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E)-4-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]but-2-enoate is sourced from PubChem (CID 169162081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).