2-(9-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid

C18H16O4S — CID 21162419

IUPAC2-(9-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid
SMILESCOc1ccc2c(c1)Sc1ccc(C(C)C(=O)O)cc1C(=O)C2
InChIInChI=1S/C18H16O4S/c1-10(18(20)21)11-4-6-16-14(7-11)15(19)8-12-3-5-13(22-2)9-17(12)23-16/h3-7,9-10H,8H2,1-2H3,(H,20,21)
InChIKeyOHZRCAGWIYEIFM-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.77
Rot. Bonds3

About 2-(9-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid

2-(9-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid (PubChem CID 21162419) has the molecular formula C18H16O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-(9-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(9-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid
PubChem CID21162419
Molecular FormulaC18H16O4S
Molecular Weight328.39 g/mol
Exact Mass328.08
IUPAC Name2-(9-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid
SMILESCOc1ccc2c(c1)Sc1ccc(C(C)C(=O)O)cc1C(=O)C2
InChIInChI=1S/C18H16O4S/c1-10(18(20)21)11-4-6-16-14(7-11)15(19)8-12-3-5-13(22-2)9-17(12)23-16/h3-7,9-10H,8H2,1-2H3,(H,20,21)
InChIKeyOHZRCAGWIYEIFM-UHFFFAOYSA-N
XLogP3.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid
CID 21162417
2-(9-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propanoic acid
CID 12740035
2-methoxy-6H-benzo[b][1]benzothiepin-5-one
CID 13154001
potassium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174215246
(2R)-2-(7-methoxynaphthalen-2-yl)propanoic acid
CID 93477602
sodium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 173070735
magnesium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174047871
bis((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid);piperazine
CID 76968825
1-hydroxypyrrolidine-2,5-dione;(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 131744188
(2R)-2-(3-methoxy-4-methylphenyl)propanoic acid
CID 118199604
2,6-diaminohexanoic acid;2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid
CID 67364326
potassium (2S)-2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate
CID 25071270

Frequently Asked Questions

What is the IUPAC name of 2-(9-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid?
The IUPAC name of 2-(9-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid (CID 21162419) is 2-(9-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid.
What is the SMILES notation for 2-(9-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid?
The canonical SMILES for 2-(9-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid is COc1ccc2c(c1)Sc1ccc(C(C)C(=O)O)cc1C(=O)C2.
What is the InChIKey of 2-(9-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid?
The InChIKey is OHZRCAGWIYEIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4S/c1-10(18(20)21)11-4-6-16-14(7-11)15(19)8-12-3-5-13(22-2)9-17(12)23-16/h3-7,9-10H,8H2,1-2H3,(H,20,21).
What are the key properties of 2-(9-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid?
2-(9-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid has a molecular weight of 328.39 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid is sourced from PubChem (CID 21162419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).