2-tert-butyl-8-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-3H-1-benzazepine

C22H27NOS — CID 143602904

IUPAC2-tert-butyl-8-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-3H-1-benzazepine
SMILESCOc1ccc(CSc2ccc3c(c2)N=C(C(C)(C)C)CCC3)cc1
InChIInChI=1S/C22H27NOS/c1-22(2,3)21-7-5-6-17-10-13-19(14-20(17)23-21)25-15-16-8-11-18(24-4)12-9-16/h8-14H,5-7,15H2,1-4H3
InChIKeyHAVCFXBPMRGOMN-UHFFFAOYSA-N
MW353.53 g/mol
LogP6.44
Rot. Bonds4

About 2-tert-butyl-8-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-3H-1-benzazepine

2-tert-butyl-8-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-3H-1-benzazepine (PubChem CID 143602904) has the molecular formula C22H27NOS and a molecular weight of 353.53 g/mol. Its IUPAC name is 2-tert-butyl-8-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-3H-1-benzazepine.

Molecular Properties

Compound Name2-tert-butyl-8-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-3H-1-benzazepine
PubChem CID143602904
Molecular FormulaC22H27NOS
Molecular Weight353.53 g/mol
Exact Mass353.18
IUPAC Name2-tert-butyl-8-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-3H-1-benzazepine
SMILESCOc1ccc(CSc2ccc3c(c2)N=C(C(C)(C)C)CCC3)cc1
InChIInChI=1S/C22H27NOS/c1-22(2,3)21-7-5-6-17-10-13-19(14-20(17)23-21)25-15-16-8-11-18(24-4)12-9-16/h8-14H,5-7,15H2,1-4H3
InChIKeyHAVCFXBPMRGOMN-UHFFFAOYSA-N
XLogP6.44
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.53
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-8-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-3H-1-benzazepine?
The IUPAC name of 2-tert-butyl-8-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-3H-1-benzazepine (CID 143602904) is 2-tert-butyl-8-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-3H-1-benzazepine.
What is the SMILES notation for 2-tert-butyl-8-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-3H-1-benzazepine?
The canonical SMILES for 2-tert-butyl-8-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-3H-1-benzazepine is COc1ccc(CSc2ccc3c(c2)N=C(C(C)(C)C)CCC3)cc1.
What is the InChIKey of 2-tert-butyl-8-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-3H-1-benzazepine?
The InChIKey is HAVCFXBPMRGOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NOS/c1-22(2,3)21-7-5-6-17-10-13-19(14-20(17)23-21)25-15-16-8-11-18(24-4)12-9-16/h8-14H,5-7,15H2,1-4H3.
What are the key properties of 2-tert-butyl-8-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-3H-1-benzazepine?
2-tert-butyl-8-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-3H-1-benzazepine has a molecular weight of 353.53 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-8-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-3H-1-benzazepine is sourced from PubChem (CID 143602904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).