11-[2-(4-phenylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

C27H28N2O3S — CID 10411944

IUPAC11-[2-(4-phenylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(SCCN1CCN(c3ccccc3)CC1)c1ccccc1CO2
InChIInChI=1S/C27H28N2O3S/c30-27(31)20-10-11-25-24(18-20)26(23-9-5-4-6-21(23)19-32-25)33-17-16-28-12-14-29(15-13-28)22-7-2-1-3-8-22/h1-11,18,26H,12-17,19H2,(H,30,31)
InChIKeySTPDAHXJTOUKPU-UHFFFAOYSA-N
MW460.60 g/mol
LogP4.92
Rot. Bonds6

About 11-[2-(4-phenylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

11-[2-(4-phenylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10411944) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is 11-[2-(4-phenylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name11-[2-(4-phenylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10411944
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC Name11-[2-(4-phenylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(SCCN1CCN(c3ccccc3)CC1)c1ccccc1CO2
InChIInChI=1S/C27H28N2O3S/c30-27(31)20-10-11-25-24(18-20)26(23-9-5-4-6-21(23)19-32-25)33-17-16-28-12-14-29(15-13-28)22-7-2-1-3-8-22/h1-11,18,26H,12-17,19H2,(H,30,31)
InChIKeySTPDAHXJTOUKPU-UHFFFAOYSA-N
XLogP4.92
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(4-phenylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of 11-[2-(4-phenylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (CID 10411944) is 11-[2-(4-phenylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for 11-[2-(4-phenylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for 11-[2-(4-phenylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)C(SCCN1CCN(c3ccccc3)CC1)c1ccccc1CO2.
What is the InChIKey of 11-[2-(4-phenylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is STPDAHXJTOUKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S/c30-27(31)20-10-11-25-24(18-20)26(23-9-5-4-6-21(23)19-32-25)33-17-16-28-12-14-29(15-13-28)22-7-2-1-3-8-22/h1-11,18,26H,12-17,19H2,(H,30,31).
What are the key properties of 11-[2-(4-phenylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
11-[2-(4-phenylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 460.60 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(4-phenylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10411944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).