2-phenylethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate

C23H21NO2S — CID 3058248

IUPAC2-phenylethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate
SMILESO=C(NC1c2ccccc2CSc2ccccc21)OCCc1ccccc1
InChIInChI=1S/C23H21NO2S/c25-23(26-15-14-17-8-2-1-3-9-17)24-22-19-11-5-4-10-18(19)16-27-21-13-7-6-12-20(21)22/h1-13,22H,14-16H2,(H,24,25)
InChIKeyJPBRTGZURJUVDD-UHFFFAOYSA-N
MW375.49 g/mol
LogP5.35
Rot. Bonds4

About 2-phenylethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate

2-phenylethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate (PubChem CID 3058248) has the molecular formula C23H21NO2S and a molecular weight of 375.49 g/mol. Its IUPAC name is 2-phenylethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate.

Molecular Properties

Compound Name2-phenylethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate
PubChem CID3058248
Molecular FormulaC23H21NO2S
Molecular Weight375.49 g/mol
Exact Mass375.13
IUPAC Name2-phenylethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate
SMILESO=C(NC1c2ccccc2CSc2ccccc21)OCCc1ccccc1
InChIInChI=1S/C23H21NO2S/c25-23(26-15-14-17-8-2-1-3-9-17)24-22-19-11-5-4-10-18(19)16-27-21-13-7-6-12-20(21)22/h1-13,22H,14-16H2,(H,24,25)
InChIKeyJPBRTGZURJUVDD-UHFFFAOYSA-N
XLogP5.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate?
The IUPAC name of 2-phenylethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate (CID 3058248) is 2-phenylethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate.
What is the SMILES notation for 2-phenylethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate?
The canonical SMILES for 2-phenylethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate is O=C(NC1c2ccccc2CSc2ccccc21)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate?
The InChIKey is JPBRTGZURJUVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2S/c25-23(26-15-14-17-8-2-1-3-9-17)24-22-19-11-5-4-10-18(19)16-27-21-13-7-6-12-20(21)22/h1-13,22H,14-16H2,(H,24,25).
What are the key properties of 2-phenylethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate?
2-phenylethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate has a molecular weight of 375.49 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate is sourced from PubChem (CID 3058248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).