11-(2-morpholin-4-ylethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

C21H23NO4S — CID 10000169

IUPAC11-(2-morpholin-4-ylethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(SCCN1CCOCC1)c1ccccc1CO2
InChIInChI=1S/C21H23NO4S/c23-21(24)15-5-6-19-18(13-15)20(17-4-2-1-3-16(17)14-26-19)27-12-9-22-7-10-25-11-8-22/h1-6,13,20H,7-12,14H2,(H,23,24)
InChIKeyGMXHQPNVKQTICR-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.43
Rot. Bonds5

About 11-(2-morpholin-4-ylethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

11-(2-morpholin-4-ylethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10000169) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 11-(2-morpholin-4-ylethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name11-(2-morpholin-4-ylethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10000169
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name11-(2-morpholin-4-ylethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(SCCN1CCOCC1)c1ccccc1CO2
InChIInChI=1S/C21H23NO4S/c23-21(24)15-5-6-19-18(13-15)20(17-4-2-1-3-16(17)14-26-19)27-12-9-22-7-10-25-11-8-22/h1-6,13,20H,7-12,14H2,(H,23,24)
InChIKeyGMXHQPNVKQTICR-UHFFFAOYSA-N
XLogP3.43
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
CID 9980189
11-[2-(4-Phenyl-piperidin-1-yl)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10049865
11-[2-(4-Benzyl-piperazin-1-yl)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10344845
11-(2-Benzoylamino-ethylsulfanyl)-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10364780
11-(2-Benzyloxycarbonylamino-ethylsulfanyl)-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10366462
11-[2-(Dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
CID 10382839
11-[2-(Benzenesulfonyl-methyl-amino)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10412393
{11-[2-(4-Benzyl-piperidin-1-yl)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepin-2-yl}-acetic acid
CID 10458170
11-Benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
CID 10473838
11-[2-(2-Phenyl-ethenesulfonylamino)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10480363
Olopatadine impurity 146
CID 11485192
11-(4-Dimethylamino-butylidene)-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 15749430

Frequently Asked Questions

What is the IUPAC name of 11-(2-morpholin-4-ylethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of 11-(2-morpholin-4-ylethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (CID 10000169) is 11-(2-morpholin-4-ylethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for 11-(2-morpholin-4-ylethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for 11-(2-morpholin-4-ylethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)C(SCCN1CCOCC1)c1ccccc1CO2.
What is the InChIKey of 11-(2-morpholin-4-ylethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is GMXHQPNVKQTICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c23-21(24)15-5-6-19-18(13-15)20(17-4-2-1-3-16(17)14-26-19)27-12-9-22-7-10-25-11-8-22/h1-6,13,20H,7-12,14H2,(H,23,24).
What are the key properties of 11-(2-morpholin-4-ylethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
11-(2-morpholin-4-ylethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 385.49 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-morpholin-4-ylethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10000169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).