dimethyl-[(3E)-3-(2-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

C24H27NO6S — CID 6433786

IUPACdimethyl-[(3E)-3-(2-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESCc1ccc2c(c1)/C(=C/CC[NH+](C)C)c1ccccc1CS2(=O)=O.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C20H23NO2S.C4H4O4/c1-15-10-11-20-19(13-15)18(9-6-12-21(2)3)17-8-5-4-7-16(17)14-24(20,22)23;5-3(6)1-2-4(7)8/h4-5,7-11,13H,6,12,14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b18-9+;2-1-
InChIKeyDHMVQLFRUOFHRM-SSWKLUGPSA-N
MW457.55 g/mol
LogP0.63
Rot. Bonds5

About dimethyl-[(3E)-3-(2-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

dimethyl-[(3E)-3-(2-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6433786) has the molecular formula C24H27NO6S and a molecular weight of 457.55 g/mol. Its IUPAC name is dimethyl-[(3E)-3-(2-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namedimethyl-[(3E)-3-(2-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6433786
Molecular FormulaC24H27NO6S
Molecular Weight457.55 g/mol
Exact Mass457.16
IUPAC Namedimethyl-[(3E)-3-(2-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESCc1ccc2c(c1)/C(=C/CC[NH+](C)C)c1ccccc1CS2(=O)=O.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C20H23NO2S.C4H4O4/c1-15-10-11-20-19(13-15)18(9-6-12-21(2)3)17-8-5-4-7-16(17)14-24(20,22)23;5-3(6)1-2-4(7)8/h4-5,7-11,13H,6,12,14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b18-9+;2-1-
InChIKeyDHMVQLFRUOFHRM-SSWKLUGPSA-N
XLogP0.63
TPSA116.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[(3E)-3-(2-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of dimethyl-[(3E)-3-(2-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6433786) is dimethyl-[(3E)-3-(2-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for dimethyl-[(3E)-3-(2-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for dimethyl-[(3E)-3-(2-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is Cc1ccc2c(c1)/C(=C/CC[NH+](C)C)c1ccccc1CS2(=O)=O.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of dimethyl-[(3E)-3-(2-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is DHMVQLFRUOFHRM-SSWKLUGPSA-N. The full InChI is InChI=1S/C20H23NO2S.C4H4O4/c1-15-10-11-20-19(13-15)18(9-6-12-21(2)3)17-8-5-4-7-16(17)14-24(20,22)23;5-3(6)1-2-4(7)8/h4-5,7-11,13H,6,12,14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b18-9+;2-1-.
What are the key properties of dimethyl-[(3E)-3-(2-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
dimethyl-[(3E)-3-(2-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 457.55 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(3E)-3-(2-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6433786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).