ethyl 8-bromo-2-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-1-carboxylate

C18H18BrNO2S — CID 143663174

IUPACethyl 8-bromo-2-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCCOC(=O)C1c2c(Br)cccc2CCN1Sc1ccccc1
InChIInChI=1S/C18H18BrNO2S/c1-2-22-18(21)17-16-13(7-6-10-15(16)19)11-12-20(17)23-14-8-4-3-5-9-14/h3-10,17H,2,11-12H2,1H3
InChIKeyBPWPNIQMHVLFBD-UHFFFAOYSA-N
MW392.32 g/mol
LogP4.62
Rot. Bonds4

About ethyl 8-bromo-2-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-1-carboxylate

ethyl 8-bromo-2-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-1-carboxylate (PubChem CID 143663174) has the molecular formula C18H18BrNO2S and a molecular weight of 392.32 g/mol. Its IUPAC name is ethyl 8-bromo-2-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 8-bromo-2-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
PubChem CID143663174
Molecular FormulaC18H18BrNO2S
Molecular Weight392.32 g/mol
Exact Mass391.02
IUPAC Nameethyl 8-bromo-2-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCCOC(=O)C1c2c(Br)cccc2CCN1Sc1ccccc1
InChIInChI=1S/C18H18BrNO2S/c1-2-22-18(21)17-16-13(7-6-10-15(16)19)11-12-20(17)23-14-8-4-3-5-9-14/h3-10,17H,2,11-12H2,1H3
InChIKeyBPWPNIQMHVLFBD-UHFFFAOYSA-N
XLogP4.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-sulfamoyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 14787908
ethyl 2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 134337092
diethyl (3E)-3-(2-oxo-2-phenylmethoxyethylidene)pyrrolidine-1,2-dicarboxylate
CID 67887926
ethyl 2-(2-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718704
ethyl (3S)-8-bromo-1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 67755456
ethyl 1-(2-bromo-6-cyanophenyl)piperidine-4-carboxylate
CID 171316300
trans-ethyl (1S,2S)-2-(2-bromophenyl)cyclopropane-1-carboxylate
CID 132553582
ethyl 2-bromobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate
CID 131530657
ethyl 1-[4-(2-bromophenoxy)butyl]piperidine-4-carboxylate
CID 6460985
6-propanoyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one
CID 25143890
ethyl (1aR,7aS)-1a,2,7,7a-tetrahydro-1H-cyclopropa[b]naphthalene-1-carboxylate
CID 10488912
diethyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 15618374

Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-2-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The IUPAC name of ethyl 8-bromo-2-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-1-carboxylate (CID 143663174) is ethyl 8-bromo-2-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 8-bromo-2-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The canonical SMILES for ethyl 8-bromo-2-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-1-carboxylate is CCOC(=O)C1c2c(Br)cccc2CCN1Sc1ccccc1.
What is the InChIKey of ethyl 8-bromo-2-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The InChIKey is BPWPNIQMHVLFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO2S/c1-2-22-18(21)17-16-13(7-6-10-15(16)19)11-12-20(17)23-14-8-4-3-5-9-14/h3-10,17H,2,11-12H2,1H3.
What are the key properties of ethyl 8-bromo-2-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-1-carboxylate?
ethyl 8-bromo-2-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-1-carboxylate has a molecular weight of 392.32 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-2-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-1-carboxylate is sourced from PubChem (CID 143663174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).