2-(diethylamino)ethyl 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate;hydrochloride

C23H28ClNO3S — CID 67460945

IUPAC2-(diethylamino)ethyl 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate;hydrochloride
SMILESCCN(CC)CCOC(=O)C(C)c1ccc2c(c1)CC(=O)c1ccccc1S2.Cl
InChIInChI=1S/C23H27NO3S.ClH/c1-4-24(5-2)12-13-27-23(26)16(3)17-10-11-21-18(14-17)15-20(25)19-8-6-7-9-22(19)28-21;/h6-11,14,16H,4-5,12-13,15H2,1-3H3;1H
InChIKeyXIZUVFMUWFZDJN-UHFFFAOYSA-N
MW434.00 g/mol
LogP4.99
Rot. Bonds7

About 2-(diethylamino)ethyl 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate;hydrochloride

2-(diethylamino)ethyl 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate;hydrochloride (PubChem CID 67460945) has the molecular formula C23H28ClNO3S and a molecular weight of 434.00 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate;hydrochloride.

Molecular Properties

Compound Name2-(diethylamino)ethyl 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate;hydrochloride
PubChem CID67460945
Molecular FormulaC23H28ClNO3S
Molecular Weight434.00 g/mol
Exact Mass433.15
IUPAC Name2-(diethylamino)ethyl 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate;hydrochloride
SMILESCCN(CC)CCOC(=O)C(C)c1ccc2c(c1)CC(=O)c1ccccc1S2.Cl
InChIInChI=1S/C23H27NO3S.ClH/c1-4-24(5-2)12-13-27-23(26)16(3)17-10-11-21-18(14-17)15-20(25)19-8-6-7-9-22(19)28-21;/h6-11,14,16H,4-5,12-13,15H2,1-3H3;1H
InChIKeyXIZUVFMUWFZDJN-UHFFFAOYSA-N
XLogP4.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.00
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

potassium (2S)-2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate
CID 25071270
2,6-diaminohexanoic acid;2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid
CID 67364326
2-(diethylamino)ethyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 135390819
acetic acid;2-(diethylamino)ethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate
CID 24811226
bis[2-(diethylamino)ethyl] 2,3-diphenylbutanedioate
CID 3060795
6-oxo-N-propan-2-yl-5H-benzo[b][1]benzothiepine-3-sulfonamide
CID 158225984
benzo[b][1]benzothiocine-10,12-dione
CID 13450297
2-(diethylamino)ethyl 2,2-diphenylacetate;hydron;chloride
CID 657315
2-(7-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid
CID 21162417
2-(diethylamino)ethyl 9H-fluorene-9-carboxylate;hydrochloride
CID 11058
2-(diethylamino)ethyl (E)-4,4-diphenylbut-2-enoate;hydrochloride
CID 175493319
ethyl 2-(7-chlorothianthren-2-yl)propanoate
CID 54242124

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate;hydrochloride?
The IUPAC name of 2-(diethylamino)ethyl 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate;hydrochloride (CID 67460945) is 2-(diethylamino)ethyl 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate;hydrochloride.
What is the SMILES notation for 2-(diethylamino)ethyl 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate;hydrochloride?
The canonical SMILES for 2-(diethylamino)ethyl 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate;hydrochloride is CCN(CC)CCOC(=O)C(C)c1ccc2c(c1)CC(=O)c1ccccc1S2.Cl.
What is the InChIKey of 2-(diethylamino)ethyl 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate;hydrochloride?
The InChIKey is XIZUVFMUWFZDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S.ClH/c1-4-24(5-2)12-13-27-23(26)16(3)17-10-11-21-18(14-17)15-20(25)19-8-6-7-9-22(19)28-21;/h6-11,14,16H,4-5,12-13,15H2,1-3H3;1H.
What are the key properties of 2-(diethylamino)ethyl 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate;hydrochloride?
2-(diethylamino)ethyl 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate;hydrochloride has a molecular weight of 434.00 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate;hydrochloride is sourced from PubChem (CID 67460945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).