ethyl (E)-3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)prop-2-enoate

C25H32N2O4S2 — CID 169161993

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

ethyl (E)-3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)prop-2-enoate (PubChem CID 169161993) has the molecular formula C25H32N2O4S2 and a molecular weight of 488.68 g/mol. Its IUPAC name is ethyl (E)-3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)prop-2-enoate
• PubChem CID: 169161993
• Molecular Formula: C25H32N2O4S2
• Molecular Weight: 488.68 g/mol
• Exact Mass: 488.18
• IUPAC Name: ethyl (E)-3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)prop-2-enoate
• SMILES: CCCCC1CN(c2ccccc2)c2cc(SC)c(/C=C/C(=O)OCC)cc2S(=O)(=O)N1C
• InChI: InChI=1S/C25H32N2O4S2/c1-5-7-11-21-18-27(20-12-9-8-10-13-20)22-17-23(32-4)19(14-15-25(28)31-6-2)16-24(22)33(29,30)26(21)3/h8-10,12-17,21H,5-7,11,18H2,1-4H3/b15-14+
• InChIKey: ORYYFMHNHHTNQH-CCEZHUSRSA-N
• XLogP: 5.32
• TPSA: 66.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.68
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (E)-3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)prop-2-enoate (CID 169161993) is ethyl (E)-3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)prop-2-enoate.

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

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

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

The InChIKey is ORYYFMHNHHTNQH-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H32N2O4S2/c1-5-7-11-21-18-27(20-12-9-8-10-13-20)22-17-23(32-4)19(14-15-25(28)31-6-2)16-24(22)33(29,30)26(21)3/h8-10,12-17,21H,5-7,11,18H2,1-4H3/b15-14+.

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

ethyl (E)-3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)prop-2-enoate has a molecular weight of 488.68 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)prop-2-enoate is sourced from PubChem (CID 169161993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).