2-(7-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid

C18H16O4S — CID 21162417

IUPAC2-(7-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid
SMILESCOc1cccc2c1CC(=O)c1cc(C(C)C(=O)O)ccc1S2
InChIInChI=1S/C18H16O4S/c1-10(18(20)21)11-6-7-17-12(8-11)14(19)9-13-15(22-2)4-3-5-16(13)23-17/h3-8,10H,9H2,1-2H3,(H,20,21)
InChIKeyNPYDNZJJFBXWHC-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.77
Rot. Bonds3

About 2-(7-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid

2-(7-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid (PubChem CID 21162417) has the molecular formula C18H16O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-(7-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(7-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid
PubChem CID21162417
Molecular FormulaC18H16O4S
Molecular Weight328.39 g/mol
Exact Mass328.08
IUPAC Name2-(7-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid
SMILESCOc1cccc2c1CC(=O)c1cc(C(C)C(=O)O)ccc1S2
InChIInChI=1S/C18H16O4S/c1-10(18(20)21)11-6-7-17-12(8-11)14(19)9-13-15(22-2)4-3-5-16(13)23-17/h3-8,10H,9H2,1-2H3,(H,20,21)
InChIKeyNPYDNZJJFBXWHC-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-(9-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid
CID 21162419
2-[4-(7-methoxy-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid
CID 24757845
(2R)-2-(3-methoxy-4-methylphenyl)propanoic acid
CID 118199604
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-(4-bromo-3-methoxyphenyl)propanoic acid
CID 83733451
(2R)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 92983104
2,6-diaminohexanoic acid;2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid
CID 67364326
2-[3-(2-fluoro-3-methoxyphenyl)phenyl]propanoic acid
CID 176514362
potassium (2S)-2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate
CID 25071270
8-methoxy-N,N-dimethyl-9H-thioxanthen-3-amine
CID 141066668
2-(3-cyclobutyloxy-4-methoxyphenyl)propanoic acid
CID 117378818
12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one
CID 141002477

Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid?
The IUPAC name of 2-(7-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid (CID 21162417) is 2-(7-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid.
What is the SMILES notation for 2-(7-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid?
The canonical SMILES for 2-(7-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid is COc1cccc2c1CC(=O)c1cc(C(C)C(=O)O)ccc1S2.
What is the InChIKey of 2-(7-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid?
The InChIKey is NPYDNZJJFBXWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4S/c1-10(18(20)21)11-6-7-17-12(8-11)14(19)9-13-15(22-2)4-3-5-16(13)23-17/h3-8,10H,9H2,1-2H3,(H,20,21).
What are the key properties of 2-(7-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid?
2-(7-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-(7-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid is sourced from PubChem (CID 21162417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).