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

C26H31F3N2O5S2 — CID 170196290

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

tert-butyl (E)-3-[[2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-(3,3,3-trifluoropropyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate (PubChem CID 170196290) has the molecular formula C26H31F3N2O5S2 and a molecular weight of 572.67 g/mol. Its IUPAC name is tert-butyl (E)-3-[[2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-(3,3,3-trifluoropropyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate.

Molecular Properties

• Compound Name: tert-butyl (E)-3-[[2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-(3,3,3-trifluoropropyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate
• PubChem CID: 170196290
• Molecular Formula: C26H31F3N2O5S2
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.16
• IUPAC Name: tert-butyl (E)-3-[[2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-(3,3,3-trifluoropropyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate
• SMILES: CSc1cc2c(cc1O/C=C/C(=O)OC(C)(C)C)S(=O)(=O)N(C)C(CCC(F)(F)F)CN2c1ccccc1
• InChI: InChI=1S/C26H31F3N2O5S2/c1-25(2,3)36-24(32)12-14-35-21-16-23-20(15-22(21)37-5)31(18-9-7-6-8-10-18)17-19(11-13-26(27,28)29)30(4)38(23,33)34/h6-10,12,14-16,19H,11,13,17H2,1-5H3/b14-12+
• InChIKey: IPMJDFYLRVBCFW-WYMLVPIESA-N
• XLogP: 6.13
• TPSA: 76.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl (E)-3-[[2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-(3,3,3-trifluoropropyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate (CID 170196290) is tert-butyl (E)-3-[[2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-(3,3,3-trifluoropropyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate.

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

The canonical SMILES for tert-butyl (E)-3-[[2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-(3,3,3-trifluoropropyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate is CSc1cc2c(cc1O/C=C/C(=O)OC(C)(C)C)S(=O)(=O)N(C)C(CCC(F)(F)F)CN2c1ccccc1.

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

The InChIKey is IPMJDFYLRVBCFW-WYMLVPIESA-N. The full InChI is InChI=1S/C26H31F3N2O5S2/c1-25(2,3)36-24(32)12-14-35-21-16-23-20(15-22(21)37-5)31(18-9-7-6-8-10-18)17-19(11-13-26(27,28)29)30(4)38(23,33)34/h6-10,12,14-16,19H,11,13,17H2,1-5H3/b14-12+.

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

tert-butyl (E)-3-[[2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-(3,3,3-trifluoropropyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate has a molecular weight of 572.67 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E)-3-[[2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-(3,3,3-trifluoropropyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate is sourced from PubChem (CID 170196290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).