(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

C23H26N2O5S2 — CID 169162465

IUPAC(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
SMILESC=CCC[C@@H]1CN(c2ccccc2)c2cc(SC)c(O/C=C/C(=O)O)cc2S(=O)(=O)N1C
InChIInChI=1S/C23H26N2O5S2/c1-4-5-9-18-16-25(17-10-7-6-8-11-17)19-14-21(31-3)20(30-13-12-23(26)27)15-22(19)32(28,29)24(18)2/h4,6-8,10-15,18H,1,5,9,16H2,2-3H3,(H,26,27)/b13-12+/t18-/m1/s1
InChIKeyMCOJBBBSKSVFNK-QFQMRYFISA-N
MW474.60 g/mol
LogP4.49
Rot. Bonds8

About (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

(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 (PubChem CID 169162465) has the molecular formula C23H26N2O5S2 and a molecular weight of 474.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169162465
Molecular FormulaC23H26N2O5S2
Molecular Weight474.60 g/mol
Exact Mass474.13
IUPAC Name(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
SMILESC=CCC[C@@H]1CN(c2ccccc2)c2cc(SC)c(O/C=C/C(=O)O)cc2S(=O)(=O)N1C
InChIInChI=1S/C23H26N2O5S2/c1-4-5-9-18-16-25(17-10-7-6-8-11-17)19-14-21(31-3)20(30-13-12-23(26)27)15-22(19)32(28,29)24(18)2/h4,6-8,10-15,18H,1,5,9,16H2,2-3H3,(H,26,27)/b13-12+/t18-/m1/s1
InChIKeyMCOJBBBSKSVFNK-QFQMRYFISA-N
XLogP4.49
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

3-but-3-enyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol
CID 169162475
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
(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
(Z)-3-[[3-[(E)-but-2-enyl]-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 169162228
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
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
tert-butyl (E)-4-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]but-2-enoate
CID 169162081
(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-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)benzoic acid
CID 169162039
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
3-(4-fluorobutyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol
CID 169162413
4-[[(3R)-3-(3,3-difluorobutyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxymethyl]-1-methylpyrazole-3-carboxylic acid
CID 176716799

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCC[C@@H]1CN(c2ccccc2)c2cc(SC)c(O/C=C/C(=O)O)cc2S(=O)(=O)N1C.
What is the InChIKey of (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?
The InChIKey is MCOJBBBSKSVFNK-QFQMRYFISA-N. The full InChI is InChI=1S/C23H26N2O5S2/c1-4-5-9-18-16-25(17-10-7-6-8-11-17)19-14-21(31-3)20(30-13-12-23(26)27)15-22(19)32(28,29)24(18)2/h4,6-8,10-15,18H,1,5,9,16H2,2-3H3,(H,26,27)/b13-12+/t18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 474.60 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169162465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).