octyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate

C23H28ClNO2S — CID 3052657

IUPACoctyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate
SMILESCCCCCCCCOC(=O)NC1Cc2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C23H28ClNO2S/c1-2-3-4-5-6-9-14-27-23(26)25-20-15-17-10-7-8-11-21(17)28-22-13-12-18(24)16-19(20)22/h7-8,10-13,16,20H,2-6,9,14-15H2,1H3,(H,25,26)
InChIKeyRUWVRMDFGDKZFZ-UHFFFAOYSA-N
MW418.00 g/mol
LogP7.18
Rot. Bonds8

About octyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate

octyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate (PubChem CID 3052657) has the molecular formula C23H28ClNO2S and a molecular weight of 418.00 g/mol. Its IUPAC name is octyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate.

Molecular Properties

Compound Nameoctyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate
PubChem CID3052657
Molecular FormulaC23H28ClNO2S
Molecular Weight418.00 g/mol
Exact Mass417.15
IUPAC Nameoctyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate
SMILESCCCCCCCCOC(=O)NC1Cc2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C23H28ClNO2S/c1-2-3-4-5-6-9-14-27-23(26)25-20-15-17-10-7-8-11-21(17)28-22-13-12-18(24)16-19(20)22/h7-8,10-13,16,20H,2-6,9,14-15H2,1H3,(H,25,26)
InChIKeyRUWVRMDFGDKZFZ-UHFFFAOYSA-N
XLogP7.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.00
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 octyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate?
The IUPAC name of octyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate (CID 3052657) is octyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate.
What is the SMILES notation for octyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate?
The canonical SMILES for octyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate is CCCCCCCCOC(=O)NC1Cc2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of octyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate?
The InChIKey is RUWVRMDFGDKZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO2S/c1-2-3-4-5-6-9-14-27-23(26)25-20-15-17-10-7-8-11-21(17)28-22-13-12-18(24)16-19(20)22/h7-8,10-13,16,20H,2-6,9,14-15H2,1H3,(H,25,26).
What are the key properties of octyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate?
octyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate has a molecular weight of 418.00 g/mol, XLogP of 7.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate is sourced from PubChem (CID 3052657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).