3-but-3-enyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol

C20H24N2O3S2 — CID 169162475

IUPAC3-but-3-enyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol
SMILESC=CCCC1CN(c2ccccc2)c2cc(SC)c(O)cc2S(=O)(=O)N1C
InChIInChI=1S/C20H24N2O3S2/c1-4-5-9-16-14-22(15-10-7-6-8-11-15)17-12-19(26-3)18(23)13-20(17)27(24,25)21(16)2/h4,6-8,10-13,16,23H,1,5,9,14H2,2-3H3
InChIKeyLRAUFNNBWFFSGJ-UHFFFAOYSA-N
MW404.56 g/mol
LogP4.22
Rot. Bonds5

About 3-but-3-enyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol

3-but-3-enyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol (PubChem CID 169162475) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 3-but-3-enyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol.

Molecular Properties

Compound Name3-but-3-enyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol
PubChem CID169162475
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Name3-but-3-enyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol
SMILESC=CCCC1CN(c2ccccc2)c2cc(SC)c(O)cc2S(=O)(=O)N1C
InChIInChI=1S/C20H24N2O3S2/c1-4-5-9-16-14-22(15-10-7-6-8-11-15)17-12-19(26-3)18(23)13-20(17)27(24,25)21(16)2/h4,6-8,10-13,16,23H,1,5,9,14H2,2-3H3
InChIKeyLRAUFNNBWFFSGJ-UHFFFAOYSA-N
XLogP4.22
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-but-3-enyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol with MolForge

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Related Compounds

3-(4-fluorobutyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol
CID 169162413
(E)-3-[[(3R)-3-but-3-enyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoic acid
CID 169162465
3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)benzoic acid
CID 169162039
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
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
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
(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
(2R)-3-[[(3R)-3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-methoxy-2-methylpropanoic acid
CID 166505254
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
3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-methylamino]-2-fluorobenzoic acid
CID 170192718
3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-5-methylbenzoic acid
CID 170192291
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

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol?
The IUPAC name of 3-but-3-enyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol (CID 169162475) is 3-but-3-enyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol.
What is the SMILES notation for 3-but-3-enyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol?
The canonical SMILES for 3-but-3-enyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol is C=CCCC1CN(c2ccccc2)c2cc(SC)c(O)cc2S(=O)(=O)N1C.
What is the InChIKey of 3-but-3-enyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol?
The InChIKey is LRAUFNNBWFFSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-4-5-9-16-14-22(15-10-7-6-8-11-15)17-12-19(26-3)18(23)13-20(17)27(24,25)21(16)2/h4,6-8,10-13,16,23H,1,5,9,14H2,2-3H3.
What are the key properties of 3-but-3-enyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol?
3-but-3-enyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol has a molecular weight of 404.56 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol is sourced from PubChem (CID 169162475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).