(3R,4R)-3-benzylsulfanyl-3-(1H-indol-3-yl)-1-(4-methoxyphenyl)-4-phenylazetidin-2-one

C31H26N2O2S — CID 102185380

IUPAC(3R,4R)-3-benzylsulfanyl-3-(1H-indol-3-yl)-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@@](SCc3ccccc3)(c3c[nH]c4ccccc34)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C31H26N2O2S/c1-35-25-18-16-24(17-19-25)33-29(23-12-6-3-7-13-23)31(30(33)34,36-21-22-10-4-2-5-11-22)27-20-32-28-15-9-8-14-26(27)28/h2-20,29,32H,21H2,1H3/t29-,31-/m1/s1
InChIKeyYHLVPBYXJHRGAE-BVRKHOPBSA-N
MW490.63 g/mol
LogP7.09
Rot. Bonds7

About (3R,4R)-3-benzylsulfanyl-3-(1H-indol-3-yl)-1-(4-methoxyphenyl)-4-phenylazetidin-2-one

(3R,4R)-3-benzylsulfanyl-3-(1H-indol-3-yl)-1-(4-methoxyphenyl)-4-phenylazetidin-2-one (PubChem CID 102185380) has the molecular formula C31H26N2O2S and a molecular weight of 490.63 g/mol. Its IUPAC name is (3R,4R)-3-benzylsulfanyl-3-(1H-indol-3-yl)-1-(4-methoxyphenyl)-4-phenylazetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-3-benzylsulfanyl-3-(1H-indol-3-yl)-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
PubChem CID102185380
Molecular FormulaC31H26N2O2S
Molecular Weight490.63 g/mol
Exact Mass490.17
IUPAC Name(3R,4R)-3-benzylsulfanyl-3-(1H-indol-3-yl)-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@@](SCc3ccccc3)(c3c[nH]c4ccccc34)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C31H26N2O2S/c1-35-25-18-16-24(17-19-25)33-29(23-12-6-3-7-13-23)31(30(33)34,36-21-22-10-4-2-5-11-22)27-20-32-28-15-9-8-14-26(27)28/h2-20,29,32H,21H2,1H3/t29-,31-/m1/s1
InChIKeyYHLVPBYXJHRGAE-BVRKHOPBSA-N
XLogP7.09
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4R)-3-benzylsulfanyl-3-(1H-indol-3-yl)-1-(4-methoxyphenyl)-4-phenylazetidin-2-one with MolForge

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Related Compounds

(3S,4R)-3-benzylsulfanyl-3-methoxy-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 101404324
(3S,4R)-1,3-bis(4-methoxyphenyl)-3-methylsulfanyl-4-phenylazetidin-2-one
CID 102160186
5-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]-5-methylpyrrolidin-2-one
CID 135014319
(3S,4R)-3-hydroxy-1,4-bis(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one
CID 11661663
(2R,3R)-N-[2-(1H-indol-3-yl)ethyl]-1-(4-methoxyphenyl)-6-oxo-2-phenylpiperidine-3-carboxamide
CID 41254769
(4S)-1-(4-methoxyphenyl)-3,3-dimethyl-4-naphthalen-1-ylazetidin-2-one
CID 15260095
4-benzylimino-1-(4-methoxyphenyl)-5-phenylimidazolidin-2-one
CID 135581773
1-benzyl-3,3-bis(1H-indol-3-yl)-4-methoxypyrrolidine-2,5-dione
CID 10742140
(4R)-3,3-difluoro-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 1217499
(3S,4R)-3-hydroxy-4-(4-methoxyphenyl)-1-phenyl-3-(3-phenylpropyl)azetidin-2-one
CID 102159226
(3R,4S)-3-benzyl-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 54114179
(3R,4S)-1-(4-methoxyphenyl)-4-phenyl-3-prop-1-en-2-ylazetidin-2-one
CID 100945342

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-benzylsulfanyl-3-(1H-indol-3-yl)-1-(4-methoxyphenyl)-4-phenylazetidin-2-one?
The IUPAC name of (3R,4R)-3-benzylsulfanyl-3-(1H-indol-3-yl)-1-(4-methoxyphenyl)-4-phenylazetidin-2-one (CID 102185380) is (3R,4R)-3-benzylsulfanyl-3-(1H-indol-3-yl)-1-(4-methoxyphenyl)-4-phenylazetidin-2-one.
What is the SMILES notation for (3R,4R)-3-benzylsulfanyl-3-(1H-indol-3-yl)-1-(4-methoxyphenyl)-4-phenylazetidin-2-one?
The canonical SMILES for (3R,4R)-3-benzylsulfanyl-3-(1H-indol-3-yl)-1-(4-methoxyphenyl)-4-phenylazetidin-2-one is COc1ccc(N2C(=O)[C@@](SCc3ccccc3)(c3c[nH]c4ccccc34)[C@H]2c2ccccc2)cc1.
What is the InChIKey of (3R,4R)-3-benzylsulfanyl-3-(1H-indol-3-yl)-1-(4-methoxyphenyl)-4-phenylazetidin-2-one?
The InChIKey is YHLVPBYXJHRGAE-BVRKHOPBSA-N. The full InChI is InChI=1S/C31H26N2O2S/c1-35-25-18-16-24(17-19-25)33-29(23-12-6-3-7-13-23)31(30(33)34,36-21-22-10-4-2-5-11-22)27-20-32-28-15-9-8-14-26(27)28/h2-20,29,32H,21H2,1H3/t29-,31-/m1/s1.
What are the key properties of (3R,4R)-3-benzylsulfanyl-3-(1H-indol-3-yl)-1-(4-methoxyphenyl)-4-phenylazetidin-2-one?
(3R,4R)-3-benzylsulfanyl-3-(1H-indol-3-yl)-1-(4-methoxyphenyl)-4-phenylazetidin-2-one has a molecular weight of 490.63 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-benzylsulfanyl-3-(1H-indol-3-yl)-1-(4-methoxyphenyl)-4-phenylazetidin-2-one is sourced from PubChem (CID 102185380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).