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

C23H27NO5S — CID 6505317

IUPACdimethyl-[(3E)-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-SJDTYFKWSA-N
MW429.54 g/mol
LogP0.88
Rot. Bonds6

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

dimethyl-[(3E)-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;4-hydroxy-4-oxobutanoate (PubChem CID 6505317) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is dimethyl-[(3E)-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;4-hydroxy-4-oxobutanoate.

Molecular Properties

Compound Namedimethyl-[(3E)-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;4-hydroxy-4-oxobutanoate
PubChem CID6505317
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Namedimethyl-[(3E)-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-SJDTYFKWSA-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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[(3E)-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;4-hydroxy-4-oxobutanoate?
The IUPAC name of dimethyl-[(3E)-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;4-hydroxy-4-oxobutanoate (CID 6505317) is dimethyl-[(3E)-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;4-hydroxy-4-oxobutanoate.
What is the SMILES notation for dimethyl-[(3E)-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;4-hydroxy-4-oxobutanoate?
The canonical SMILES for dimethyl-[(3E)-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-[(3E)-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;4-hydroxy-4-oxobutanoate?
The InChIKey is IQVCARQEMAPBMD-SJDTYFKWSA-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-[(3E)-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;4-hydroxy-4-oxobutanoate?
dimethyl-[(3E)-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-[(3E)-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]azanium;4-hydroxy-4-oxobutanoate is sourced from PubChem (CID 6505317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).