methyl 11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate

C23H20O3S — CID 10339495

IUPACmethyl 11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(SCc1ccccc1)c1ccccc1CO2
InChIInChI=1S/C23H20O3S/c1-25-23(24)17-11-12-21-20(13-17)22(27-15-16-7-3-2-4-8-16)19-10-6-5-9-18(19)14-26-21/h2-13,22H,14-15H2,1H3
InChIKeyNEJZUQPUFIHAMW-UHFFFAOYSA-N
MW376.48 g/mol
LogP5.39
Rot. Bonds4

About methyl 11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate

methyl 11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate (PubChem CID 10339495) has the molecular formula C23H20O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is methyl 11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
PubChem CID10339495
Molecular FormulaC23H20O3S
Molecular Weight376.48 g/mol
Exact Mass376.11
IUPAC Namemethyl 11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(SCc1ccccc1)c1ccccc1CO2
InChIInChI=1S/C23H20O3S/c1-25-23(24)17-11-12-21-20(13-17)22(27-15-16-7-3-2-4-8-16)19-10-6-5-9-18(19)14-26-21/h2-13,22H,14-15H2,1H3
InChIKeyNEJZUQPUFIHAMW-UHFFFAOYSA-N
XLogP5.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
The IUPAC name of methyl 11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate (CID 10339495) is methyl 11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate.
What is the SMILES notation for methyl 11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
The canonical SMILES for methyl 11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate is COC(=O)c1ccc2c(c1)C(SCc1ccccc1)c1ccccc1CO2.
What is the InChIKey of methyl 11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
The InChIKey is NEJZUQPUFIHAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O3S/c1-25-23(24)17-11-12-21-20(13-17)22(27-15-16-7-3-2-4-8-16)19-10-6-5-9-18(19)14-26-21/h2-13,22H,14-15H2,1H3.
What are the key properties of methyl 11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
methyl 11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate has a molecular weight of 376.48 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate is sourced from PubChem (CID 10339495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).