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

C24H21NO4S — CID 10364780

IUPAC11-(2-benzamidoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(SCCNC(=O)c1ccccc1)c1ccccc1CO2
InChIInChI=1S/C24H21NO4S/c26-23(16-6-2-1-3-7-16)25-12-13-30-22-19-9-5-4-8-18(19)15-29-21-11-10-17(24(27)28)14-20(21)22/h1-11,14,22H,12-13,15H2,(H,25,26)(H,27,28)
InChIKeyRJJYEHHSPBXLJG-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.53
Rot. Bonds6

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

11-(2-benzamidoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10364780) has the molecular formula C24H21NO4S and a molecular weight of 419.50 g/mol. Its IUPAC name is 11-(2-benzamidoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name11-(2-benzamidoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10364780
Molecular FormulaC24H21NO4S
Molecular Weight419.50 g/mol
Exact Mass419.12
IUPAC Name11-(2-benzamidoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(SCCNC(=O)c1ccccc1)c1ccccc1CO2
InChIInChI=1S/C24H21NO4S/c26-23(16-6-2-1-3-7-16)25-12-13-30-22-19-9-5-4-8-18(19)15-29-21-11-10-17(24(27)28)14-20(21)22/h1-11,14,22H,12-13,15H2,(H,25,26)(H,27,28)
InChIKeyRJJYEHHSPBXLJG-UHFFFAOYSA-N
XLogP4.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.53
H-Bond Donors ≤ 52
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-benzamidoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of 11-(2-benzamidoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (CID 10364780) is 11-(2-benzamidoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for 11-(2-benzamidoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for 11-(2-benzamidoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)C(SCCNC(=O)c1ccccc1)c1ccccc1CO2.
What is the InChIKey of 11-(2-benzamidoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is RJJYEHHSPBXLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4S/c26-23(16-6-2-1-3-7-16)25-12-13-30-22-19-9-5-4-8-18(19)15-29-21-11-10-17(24(27)28)14-20(21)22/h1-11,14,22H,12-13,15H2,(H,25,26)(H,27,28).
What are the key properties of 11-(2-benzamidoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
11-(2-benzamidoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 419.50 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-benzamidoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10364780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).