tert-butyl N-(5-benzylsulfanyl-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate

C23H27NO3S — CID 67132723

About tert-butyl N-(5-benzylsulfanyl-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate

tert-butyl N-(5-benzylsulfanyl-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate (PubChem CID 67132723) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is tert-butyl N-(5-benzylsulfanyl-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(5-benzylsulfanyl-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate
• PubChem CID: 67132723
• Molecular Formula: C23H27NO3S
• Molecular Weight: 397.54 g/mol
• Exact Mass: 397.17
• IUPAC Name: tert-butyl N-(5-benzylsulfanyl-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCc2ccccc2C(SCc2ccccc2)C1=O
• InChI: InChI=1S/C23H27NO3S/c1-23(2,3)27-22(26)24-19-14-13-17-11-7-8-12-18(17)21(20(19)25)28-15-16-9-5-4-6-10-16/h4-12,19,21H,13-15H2,1-3H3,(H,24,26)
• InChIKey: LQLZTQVUNWEYNE-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.54
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-benzylsulfanyl-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate?

The IUPAC name of tert-butyl N-(5-benzylsulfanyl-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate (CID 67132723) is tert-butyl N-(5-benzylsulfanyl-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate.

What is the SMILES notation for tert-butyl N-(5-benzylsulfanyl-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate?

The canonical SMILES for tert-butyl N-(5-benzylsulfanyl-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate is CC(C)(C)OC(=O)NC1CCc2ccccc2C(SCc2ccccc2)C1=O.

What is the InChIKey of tert-butyl N-(5-benzylsulfanyl-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate?

The InChIKey is LQLZTQVUNWEYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-23(2,3)27-22(26)24-19-14-13-17-11-7-8-12-18(17)21(20(19)25)28-15-16-9-5-4-6-10-16/h4-12,19,21H,13-15H2,1-3H3,(H,24,26).

What are the key properties of tert-butyl N-(5-benzylsulfanyl-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate?

tert-butyl N-(5-benzylsulfanyl-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate has a molecular weight of 397.54 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(5-benzylsulfanyl-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate is sourced from PubChem (CID 67132723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).