ethyl (Z)-2-fluoro-3-[[3-(4-hydroxybutyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate

C25H31FN2O5S2 — CID 169162418

About ethyl (Z)-2-fluoro-3-[[3-(4-hydroxybutyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate

ethyl (Z)-2-fluoro-3-[[3-(4-hydroxybutyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate (PubChem CID 169162418) has the molecular formula C25H31FN2O5S2 and a molecular weight of 522.66 g/mol. Its IUPAC name is ethyl (Z)-2-fluoro-3-[[3-(4-hydroxybutyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (Z)-2-fluoro-3-[[3-(4-hydroxybutyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate
• PubChem CID: 169162418
• Molecular Formula: C25H31FN2O5S2
• Molecular Weight: 522.66 g/mol
• Exact Mass: 522.17
• IUPAC Name: ethyl (Z)-2-fluoro-3-[[3-(4-hydroxybutyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate
• SMILES: CCOC(=O)/C(F)=C/Oc1cc2c(cc1SC)N(c1ccccc1)CC(CCCCO)N(C)S2=O
• InChI: InChI=1S/C25H31FN2O5S2/c1-4-32-25(30)20(26)17-33-22-15-24-21(14-23(22)34-3)28(18-10-6-5-7-11-18)16-19(12-8-9-13-29)27(2)35(24)31/h5-7,10-11,14-15,17,19,29H,4,8-9,12-13,16H2,1-3H3/b20-17-
• InChIKey: HXRZHRMDXFSLDH-JZJYNLBNSA-N
• XLogP: 4.80
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.66
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-fluoro-3-[[3-(4-hydroxybutyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate?

The IUPAC name of ethyl (Z)-2-fluoro-3-[[3-(4-hydroxybutyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate (CID 169162418) is ethyl (Z)-2-fluoro-3-[[3-(4-hydroxybutyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate.

What is the SMILES notation for ethyl (Z)-2-fluoro-3-[[3-(4-hydroxybutyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate?

The canonical SMILES for ethyl (Z)-2-fluoro-3-[[3-(4-hydroxybutyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate is CCOC(=O)/C(F)=C/Oc1cc2c(cc1SC)N(c1ccccc1)CC(CCCCO)N(C)S2=O.

What is the InChIKey of ethyl (Z)-2-fluoro-3-[[3-(4-hydroxybutyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate?

The InChIKey is HXRZHRMDXFSLDH-JZJYNLBNSA-N. The full InChI is InChI=1S/C25H31FN2O5S2/c1-4-32-25(30)20(26)17-33-22-15-24-21(14-23(22)34-3)28(18-10-6-5-7-11-18)16-19(12-8-9-13-29)27(2)35(24)31/h5-7,10-11,14-15,17,19,29H,4,8-9,12-13,16H2,1-3H3/b20-17-.

What are the key properties of ethyl (Z)-2-fluoro-3-[[3-(4-hydroxybutyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate?

ethyl (Z)-2-fluoro-3-[[3-(4-hydroxybutyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate has a molecular weight of 522.66 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (Z)-2-fluoro-3-[[3-(4-hydroxybutyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate is sourced from PubChem (CID 169162418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).