potassium (2S)-2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate

C17H13KO3S — CID 25071270

IUPACpotassium (2S)-2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate
SMILESC[C@H](C(=O)[O-])c1ccc2c(c1)CC(=O)c1ccccc1S2.[K+]
InChIInChI=1S/C17H14O3S.K/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15;/h2-8,10H,9H2,1H3,(H,19,20);/q;+1/p-1/t10-;/m0./s1
InChIKeyKUWHXRJJRWNMHO-PPHPATTJSA-M
MW336.45 g/mol
LogP-0.57
Rot. Bonds2

About potassium (2S)-2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate

potassium (2S)-2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate (PubChem CID 25071270) has the molecular formula C17H13KO3S and a molecular weight of 336.45 g/mol. Its IUPAC name is potassium (2S)-2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate.

Molecular Properties

Compound Namepotassium (2S)-2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate
PubChem CID25071270
Molecular FormulaC17H13KO3S
Molecular Weight336.45 g/mol
Exact Mass336.02
IUPAC Namepotassium (2S)-2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate
SMILESC[C@H](C(=O)[O-])c1ccc2c(c1)CC(=O)c1ccccc1S2.[K+]
InChIInChI=1S/C17H14O3S.K/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15;/h2-8,10H,9H2,1H3,(H,19,20);/q;+1/p-1/t10-;/m0./s1
InChIKeyKUWHXRJJRWNMHO-PPHPATTJSA-M
XLogP-0.57
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(diethylamino)ethyl 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate;hydrochloride
CID 67460945
2,6-diaminohexanoic acid;2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid
CID 67364326
6-oxo-N-propan-2-yl-5H-benzo[b][1]benzothiepine-3-sulfonamide
CID 158225984
benzo[b][1]benzothiocine-10,12-dione
CID 13450297
N-[(4-methoxyphenyl)methyl]-6-oxo-5H-benzo[b][1]benzothiepine-3-carboxamide
CID 147568072
2-(7-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid
CID 21162417
5-oxo-6H-benzo[b][1]benzothiepine-2-carboxylic acid
CID 827051
2-(9-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propanoic acid
CID 12740035
3-(4-phenylpiperazine-1-carbonyl)-5H-benzo[b][1]benzothiepin-6-one
CID 58303805
2-(2-hydroxyethyl)-6H-benzo[b][1]benzothiepin-5-one
CID 56980168
2-fluoro-6H-benzo[b][1]benzothiepin-5-one
CID 12624148
2-methoxy-6H-benzo[b][1]benzothiepin-5-one
CID 13154001

Frequently Asked Questions

What is the IUPAC name of potassium (2S)-2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate?
The IUPAC name of potassium (2S)-2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate (CID 25071270) is potassium (2S)-2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate.
What is the SMILES notation for potassium (2S)-2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate?
The canonical SMILES for potassium (2S)-2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate is C[C@H](C(=O)[O-])c1ccc2c(c1)CC(=O)c1ccccc1S2.[K+].
What is the InChIKey of potassium (2S)-2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate?
The InChIKey is KUWHXRJJRWNMHO-PPHPATTJSA-M. The full InChI is InChI=1S/C17H14O3S.K/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15;/h2-8,10H,9H2,1H3,(H,19,20);/q;+1/p-1/t10-;/m0./s1.
What are the key properties of potassium (2S)-2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate?
potassium (2S)-2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate has a molecular weight of 336.45 g/mol, XLogP of -0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S)-2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate is sourced from PubChem (CID 25071270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).