11-[2-(benzylcarbamoylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

C25H24N2O4S — CID 10343647

IUPAC11-[2-(benzylcarbamoylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(NCCSC1c2ccccc2COc2ccc(C(=O)O)cc21)NCc1ccccc1
InChIInChI=1S/C25H24N2O4S/c28-24(29)18-10-11-22-21(14-18)23(20-9-5-4-8-19(20)16-31-22)32-13-12-26-25(30)27-15-17-6-2-1-3-7-17/h1-11,14,23H,12-13,15-16H2,(H,28,29)(H2,26,27,30)
InChIKeyRZIUGOVETKLBJB-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.60
Rot. Bonds7

About 11-[2-(benzylcarbamoylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

11-[2-(benzylcarbamoylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10343647) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 11-[2-(benzylcarbamoylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name11-[2-(benzylcarbamoylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10343647
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name11-[2-(benzylcarbamoylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(NCCSC1c2ccccc2COc2ccc(C(=O)O)cc21)NCc1ccccc1
InChIInChI=1S/C25H24N2O4S/c28-24(29)18-10-11-22-21(14-18)23(20-9-5-4-8-19(20)16-31-22)32-13-12-26-25(30)27-15-17-6-2-1-3-7-17/h1-11,14,23H,12-13,15-16H2,(H,28,29)(H2,26,27,30)
InChIKeyRZIUGOVETKLBJB-UHFFFAOYSA-N
XLogP4.60
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(benzylcarbamoylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of 11-[2-(benzylcarbamoylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (CID 10343647) is 11-[2-(benzylcarbamoylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for 11-[2-(benzylcarbamoylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for 11-[2-(benzylcarbamoylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is O=C(NCCSC1c2ccccc2COc2ccc(C(=O)O)cc21)NCc1ccccc1.
What is the InChIKey of 11-[2-(benzylcarbamoylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is RZIUGOVETKLBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c28-24(29)18-10-11-22-21(14-18)23(20-9-5-4-8-19(20)16-31-22)32-13-12-26-25(30)27-15-17-6-2-1-3-7-17/h1-11,14,23H,12-13,15-16H2,(H,28,29)(H2,26,27,30).
What are the key properties of 11-[2-(benzylcarbamoylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
11-[2-(benzylcarbamoylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 448.54 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(benzylcarbamoylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10343647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).