11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

C21H17NO3S — CID 10361347

IUPAC11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(SCc1cccnc1)c1ccccc1CO2
InChIInChI=1S/C21H17NO3S/c23-21(24)15-7-8-19-18(10-15)20(26-13-14-4-3-9-22-11-14)17-6-2-1-5-16(17)12-25-19/h1-11,20H,12-13H2,(H,23,24)
InChIKeyQPSJAHYNYKZLMW-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.70
Rot. Bonds4

About 11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10361347) has the molecular formula C21H17NO3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10361347
Molecular FormulaC21H17NO3S
Molecular Weight363.44 g/mol
Exact Mass363.09
IUPAC Name11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(SCc1cccnc1)c1ccccc1CO2
InChIInChI=1S/C21H17NO3S/c23-21(24)15-7-8-19-18(10-15)20(26-13-14-4-3-9-22-11-14)17-6-2-1-5-16(17)12-25-19/h1-11,20H,12-13H2,(H,23,24)
InChIKeyQPSJAHYNYKZLMW-UHFFFAOYSA-N
XLogP4.70
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of 11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (CID 10361347) is 11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for 11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for 11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)C(SCc1cccnc1)c1ccccc1CO2.
What is the InChIKey of 11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is QPSJAHYNYKZLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3S/c23-21(24)15-7-8-19-18(10-15)20(26-13-14-4-3-9-22-11-14)17-6-2-1-5-16(17)12-25-19/h1-11,20H,12-13H2,(H,23,24).
What are the key properties of 11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 363.44 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10361347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).