ethyl 4-[[8-[4-[(4-ethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate

C32H35NO4S — CID 46083745

IUPACethyl 4-[[8-[4-[(4-ethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(OC2CC3CCC(C2)N3C(=O)c2ccc(CSc3ccc(CC)cc3)cc2)cc1
InChIInChI=1S/C32H35NO4S/c1-3-22-7-17-30(18-8-22)38-21-23-5-9-24(10-6-23)31(34)33-26-13-14-27(33)20-29(19-26)37-28-15-11-25(12-16-28)32(35)36-4-2/h5-12,15-18,26-27,29H,3-4,13-14,19-21H2,1-2H3
InChIKeyNPXJTEGMOUZXSU-UHFFFAOYSA-N
MW529.70 g/mol
LogP6.93
Rot. Bonds9

About ethyl 4-[[8-[4-[(4-ethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate

ethyl 4-[[8-[4-[(4-ethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate (PubChem CID 46083745) has the molecular formula C32H35NO4S and a molecular weight of 529.70 g/mol. Its IUPAC name is ethyl 4-[[8-[4-[(4-ethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[[8-[4-[(4-ethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
PubChem CID46083745
Molecular FormulaC32H35NO4S
Molecular Weight529.70 g/mol
Exact Mass529.23
IUPAC Nameethyl 4-[[8-[4-[(4-ethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(OC2CC3CCC(C2)N3C(=O)c2ccc(CSc3ccc(CC)cc3)cc2)cc1
InChIInChI=1S/C32H35NO4S/c1-3-22-7-17-30(18-8-22)38-21-23-5-9-24(10-6-23)31(34)33-26-13-14-27(33)20-29(19-26)37-28-15-11-25(12-16-28)32(35)36-4-2/h5-12,15-18,26-27,29H,3-4,13-14,19-21H2,1-2H3
InChIKeyNPXJTEGMOUZXSU-UHFFFAOYSA-N
XLogP6.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.70
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[8-[4-[(4-ethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate with MolForge

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Related Compounds

ethyl 4-[[(1R,5S)-8-[4-[(4-fluorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 92771899
ethyl 4-[[(1R,5S)-8-[4-(phenylsulfanylmethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 92771153
ethyl 4-[[8-[4-[(2-ethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 46083742
ethyl 4-[[8-[4-[(2-propan-2-ylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 46083801
ethyl 4-[[8-[4-[(2,3-dichlorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 46083860
ethyl 4-[[8-[4-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 46087456
[(1S,5S)-3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]methanone
CID 98409788
[3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone
CID 46083717
3-[[(1S,5S)-8-[4-[(4-propan-2-ylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
CID 98352491
3-[[8-[4-[(4-propan-2-ylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
CID 46083769
ethyl 4-[(4-methylphenyl)sulfanylmethyl]benzoate
CID 14927153
[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98409422

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[8-[4-[(4-ethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate?
The IUPAC name of ethyl 4-[[8-[4-[(4-ethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate (CID 46083745) is ethyl 4-[[8-[4-[(4-ethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate.
What is the SMILES notation for ethyl 4-[[8-[4-[(4-ethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate?
The canonical SMILES for ethyl 4-[[8-[4-[(4-ethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate is CCOC(=O)c1ccc(OC2CC3CCC(C2)N3C(=O)c2ccc(CSc3ccc(CC)cc3)cc2)cc1.
What is the InChIKey of ethyl 4-[[8-[4-[(4-ethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate?
The InChIKey is NPXJTEGMOUZXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO4S/c1-3-22-7-17-30(18-8-22)38-21-23-5-9-24(10-6-23)31(34)33-26-13-14-27(33)20-29(19-26)37-28-15-11-25(12-16-28)32(35)36-4-2/h5-12,15-18,26-27,29H,3-4,13-14,19-21H2,1-2H3.
What are the key properties of ethyl 4-[[8-[4-[(4-ethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate?
ethyl 4-[[8-[4-[(4-ethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate has a molecular weight of 529.70 g/mol, XLogP of 6.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[8-[4-[(4-ethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate is sourced from PubChem (CID 46083745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).