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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl (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
SMILESCCOC(=O)/C(F)=C/Oc1cc2c(cc1SC)N(c1ccccc1)CC(CCCCO)N(C)S2=O
InChIInChI=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-
InChIKeyHXRZHRMDXFSLDH-JZJYNLBNSA-N
MW522.66 g/mol
LogP4.80
Rot. Bonds10

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 NameEthyl (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 CID169162418
Molecular FormulaC25H31FN2O5S2
Molecular Weight522.66 g/mol
Exact Mass522.17
IUPAC Nameethyl (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
SMILESCCOC(=O)/C(F)=C/Oc1cc2c(cc1SC)N(c1ccccc1)CC(CCCCO)N(C)S2=O
InChIInChI=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-
InChIKeyHXRZHRMDXFSLDH-JZJYNLBNSA-N
XLogP4.80
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.66
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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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).

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