ethyl (Z)-3-[(3-butyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoate

C24H29FN2O5S — CID 169162437

IUPACethyl (Z)-3-[(3-butyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoate
SMILESCCCCC1CN(c2ccccc2)c2ccc(O/C=C(\F)C(=O)OCC)cc2S(=O)(=O)N1C
InChIInChI=1S/C24H29FN2O5S/c1-4-6-10-19-16-27(18-11-8-7-9-12-18)22-14-13-20(15-23(22)33(29,30)26(19)3)32-17-21(25)24(28)31-5-2/h7-9,11-15,17,19H,4-6,10,16H2,1-3H3/b21-17-
InChIKeyDETBACVVRRHMIH-FXBPSFAMSA-N
MW476.57 g/mol
LogP4.77
Rot. Bonds8

About ethyl (Z)-3-[(3-butyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoate

ethyl (Z)-3-[(3-butyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoate (PubChem CID 169162437) has the molecular formula C24H29FN2O5S and a molecular weight of 476.57 g/mol. Its IUPAC name is ethyl (Z)-3-[(3-butyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(3-butyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoate
PubChem CID169162437
Molecular FormulaC24H29FN2O5S
Molecular Weight476.57 g/mol
Exact Mass476.18
IUPAC Nameethyl (Z)-3-[(3-butyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoate
SMILESCCCCC1CN(c2ccccc2)c2ccc(O/C=C(\F)C(=O)OCC)cc2S(=O)(=O)N1C
InChIInChI=1S/C24H29FN2O5S/c1-4-6-10-19-16-27(18-11-8-7-9-12-18)22-14-13-20(15-23(22)33(29,30)26(19)3)32-17-21(25)24(28)31-5-2/h7-9,11-15,17,19H,4-6,10,16H2,1-3H3/b21-17-
InChIKeyDETBACVVRRHMIH-FXBPSFAMSA-N
XLogP4.77
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (Z)-3-[(3-butyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoate with MolForge

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Related Compounds

3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 175983628
methyl 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluoroprop-2-enoate
CID 174110658
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
ethyl 2-[(3-butyl-7-methoxy-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate
CID 170940799
(3R)-8-bromo-3-butyl-7-fluoro-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 170964138
3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
CID 174057190
5-(3-butyl-7-formyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid
CID 170963923
5-[3-butyl-2-methyl-1,1-dioxo-5-phenyl-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
CID 170963664
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
4-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)benzoic acid
CID 170192329
(Z)-3-[(3-but-3-ynyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
CID 169162292
3-[[(3R)-3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-methoxypropanoic acid
CID 166153124

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(3-butyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoate?
The IUPAC name of ethyl (Z)-3-[(3-butyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoate (CID 169162437) is ethyl (Z)-3-[(3-butyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(3-butyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[(3-butyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoate is CCCCC1CN(c2ccccc2)c2ccc(O/C=C(\F)C(=O)OCC)cc2S(=O)(=O)N1C.
What is the InChIKey of ethyl (Z)-3-[(3-butyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoate?
The InChIKey is DETBACVVRRHMIH-FXBPSFAMSA-N. The full InChI is InChI=1S/C24H29FN2O5S/c1-4-6-10-19-16-27(18-11-8-7-9-12-18)22-14-13-20(15-23(22)33(29,30)26(19)3)32-17-21(25)24(28)31-5-2/h7-9,11-15,17,19H,4-6,10,16H2,1-3H3/b21-17-.
What are the key properties of ethyl (Z)-3-[(3-butyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoate?
ethyl (Z)-3-[(3-butyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoate has a molecular weight of 476.57 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[(3-butyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoate is sourced from PubChem (CID 169162437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).