dimethyl-[(3Z)-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;4-hydroxy-4-oxobutanoate

C23H27NO5S — CID 6433213

IUPACdimethyl-[(3Z)-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;4-hydroxy-4-oxobutanoate
SMILESC[NH+](C)CC/C=C1/c2ccccc2CS(=O)c2ccccc21.O=C([O-])CCC(=O)O
InChIInChI=1S/C19H21NOS.C4H6O4/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-22(21)19-12-6-5-10-18(17)19;5-3(6)1-2-4(7)8/h3-6,8-12H,7,13-14H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/b17-11-;
InChIKeyIQVCARQEMAPBMD-CULRIWENSA-N
MW429.54 g/mol
LogP0.88
Rot. Bonds6

About dimethyl-[(3Z)-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;4-hydroxy-4-oxobutanoate

dimethyl-[(3Z)-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;4-hydroxy-4-oxobutanoate (PubChem CID 6433213) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is dimethyl-[(3Z)-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;4-hydroxy-4-oxobutanoate.

Molecular Properties

Compound Namedimethyl-[(3Z)-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;4-hydroxy-4-oxobutanoate
PubChem CID6433213
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Namedimethyl-[(3Z)-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;4-hydroxy-4-oxobutanoate
SMILESC[NH+](C)CC/C=C1/c2ccccc2CS(=O)c2ccccc21.O=C([O-])CCC(=O)O
InChIInChI=1S/C19H21NOS.C4H6O4/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-22(21)19-12-6-5-10-18(17)19;5-3(6)1-2-4(7)8/h3-6,8-12H,7,13-14H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/b17-11-;
InChIKeyIQVCARQEMAPBMD-CULRIWENSA-N
XLogP0.88
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze dimethyl-[(3Z)-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;4-hydroxy-4-oxobutanoate with MolForge

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Related Compounds

Dibenz(b,e)thiepin, 6,11-dihydro-3-chloro-11-(3-(dimethylamino)propylidene)-, succinate
CID 6433249
Dibenz(b,e)thiepin, 6,11-dihydro-3-bromo-11-(3-(dimethylamino)propylidene)-, succinate
CID 6433261
Dibenzo(b,e)thiepin-delta(sup 11(6H),gamma)-propylamine, N,N,2-trimethyl-, 5-oxide, maleate (1:1), (E)-
CID 6433782
Dibenzo(b,e)thiepin-delta(sup 11(6H),gamma)-propylamine, N,N,2-trimethyl-, 5,5-dioxide, maleate (1:1), (E)-
CID 6433786
Dibenzo(b,e)thiepin-11-propylamine, 6,11-dihydro-N,N-dimethyl-, 5,5-dioxide, fumarate (1:1)
CID 6433824
Dibenzo(b,e)thiepin-delta(sup 11(6H),gamma)-propylamine, N,N-dimethyl-, 5-oxide, maleate (1:1), (Z)-
CID 6433932
butanedioic acid;3-(2-ethylphenyl)sulfanyl-N-methyl-3-phenylpropan-1-amine
CID 157795847
dimethyl-[(3E)-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;4-hydroxy-4-oxobutanoate
CID 6505317
[(3E)-3-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;4-hydroxy-4-oxobutanoate
CID 6505646
[(3E)-3-(3-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;4-hydroxy-4-oxobutanoate
CID 6505663
(Z)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine
CID 20838198
(4E)-2-amino-4-(6H-benzo[c][1]benzothiepin-11-ylidene)butanoic acid
CID 50852115

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(3Z)-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;4-hydroxy-4-oxobutanoate?
The IUPAC name of dimethyl-[(3Z)-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;4-hydroxy-4-oxobutanoate (CID 6433213) is dimethyl-[(3Z)-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;4-hydroxy-4-oxobutanoate.
What is the SMILES notation for dimethyl-[(3Z)-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;4-hydroxy-4-oxobutanoate?
The canonical SMILES for dimethyl-[(3Z)-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;4-hydroxy-4-oxobutanoate is C[NH+](C)CC/C=C1/c2ccccc2CS(=O)c2ccccc21.O=C([O-])CCC(=O)O.
What is the InChIKey of dimethyl-[(3Z)-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;4-hydroxy-4-oxobutanoate?
The InChIKey is IQVCARQEMAPBMD-CULRIWENSA-N. The full InChI is InChI=1S/C19H21NOS.C4H6O4/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-22(21)19-12-6-5-10-18(17)19;5-3(6)1-2-4(7)8/h3-6,8-12H,7,13-14H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/b17-11-;.
What are the key properties of dimethyl-[(3Z)-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;4-hydroxy-4-oxobutanoate?
dimethyl-[(3Z)-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;4-hydroxy-4-oxobutanoate has a molecular weight of 429.54 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(3Z)-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;4-hydroxy-4-oxobutanoate is sourced from PubChem (CID 6433213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).