(2R)-2-benzyl-3-[bis(methylsulfanyl)methylideneamino]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]propan-1-one

C23H32N2O3S3 — CID 11583849

IUPAC(2R)-2-benzyl-3-[bis(methylsulfanyl)methylideneamino]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]propan-1-one
SMILESCSC(=NC[C@@H](Cc1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C)SC
InChIInChI=1S/C23H32N2O3S3/c1-22(2)18-10-11-23(22)15-31(27,28)25(19(23)13-18)20(26)17(14-24-21(29-3)30-4)12-16-8-6-5-7-9-16/h5-9,17-19H,10-15H2,1-4H3/t17-,18-,19-,23-/m1/s1
InChIKeyUCMCMAHLDNURGC-FZONSQQESA-N
MW480.72 g/mol
LogP4.29
Rot. Bonds5

About (2R)-2-benzyl-3-[bis(methylsulfanyl)methylideneamino]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]propan-1-one

(2R)-2-benzyl-3-[bis(methylsulfanyl)methylideneamino]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]propan-1-one (PubChem CID 11583849) has the molecular formula C23H32N2O3S3 and a molecular weight of 480.72 g/mol. Its IUPAC name is (2R)-2-benzyl-3-[bis(methylsulfanyl)methylideneamino]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-benzyl-3-[bis(methylsulfanyl)methylideneamino]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]propan-1-one
PubChem CID11583849
Molecular FormulaC23H32N2O3S3
Molecular Weight480.72 g/mol
Exact Mass480.16
IUPAC Name(2R)-2-benzyl-3-[bis(methylsulfanyl)methylideneamino]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]propan-1-one
SMILESCSC(=NC[C@@H](Cc1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C)SC
InChIInChI=1S/C23H32N2O3S3/c1-22(2)18-10-11-23(22)15-31(27,28)25(19(23)13-18)20(26)17(14-24-21(29-3)30-4)12-16-8-6-5-7-9-16/h5-9,17-19H,10-15H2,1-4H3/t17-,18-,19-,23-/m1/s1
InChIKeyUCMCMAHLDNURGC-FZONSQQESA-N
XLogP4.29
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.72
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R)-2-benzyl-3-[bis(methylsulfanyl)methylideneamino]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]propan-1-one with MolForge

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Related Compounds

(2S)-2-[bis(methylsulfanyl)methylideneamino]-1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one
CID 14430225
(2R)-2-[bis(methylsulfanyl)methylideneamino]-3,3-dideuterio-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenyl(1,2-13C2)propan-1-one
CID 15966940
(2S)-2-amino-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one
CID 10893816
(2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(ethylamino)-3-phenylpropan-1-one
CID 134926428
(2S,5S)-2-benzyl-1,6-bis[(5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylprop-2-enyl)hex-3-ene-1,6-dione
CID 123820803
(2S)-2-(2,4-dichlorophenyl)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one
CID 141179149
(2S,3R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one
CID 10872540
(2R)-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-2-(phenylmethoxyamino)butan-1-one
CID 11144277
(3E)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one
CID 134920672
(2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-2-(phenylmethoxyamino)pentan-1-one
CID 134870502
2-(benzhydrylideneamino)-1-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]ethanone
CID 56845269
tert-butyl (3S)-3-[bis(methylsulfanyl)methylideneamino]-4-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-oxobutanoate
CID 14430229

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-3-[bis(methylsulfanyl)methylideneamino]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]propan-1-one?
The IUPAC name of (2R)-2-benzyl-3-[bis(methylsulfanyl)methylideneamino]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]propan-1-one (CID 11583849) is (2R)-2-benzyl-3-[bis(methylsulfanyl)methylideneamino]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]propan-1-one.
What is the SMILES notation for (2R)-2-benzyl-3-[bis(methylsulfanyl)methylideneamino]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]propan-1-one?
The canonical SMILES for (2R)-2-benzyl-3-[bis(methylsulfanyl)methylideneamino]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]propan-1-one is CSC(=NC[C@@H](Cc1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C)SC.
What is the InChIKey of (2R)-2-benzyl-3-[bis(methylsulfanyl)methylideneamino]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]propan-1-one?
The InChIKey is UCMCMAHLDNURGC-FZONSQQESA-N. The full InChI is InChI=1S/C23H32N2O3S3/c1-22(2)18-10-11-23(22)15-31(27,28)25(19(23)13-18)20(26)17(14-24-21(29-3)30-4)12-16-8-6-5-7-9-16/h5-9,17-19H,10-15H2,1-4H3/t17-,18-,19-,23-/m1/s1.
What are the key properties of (2R)-2-benzyl-3-[bis(methylsulfanyl)methylideneamino]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]propan-1-one?
(2R)-2-benzyl-3-[bis(methylsulfanyl)methylideneamino]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]propan-1-one has a molecular weight of 480.72 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-3-[bis(methylsulfanyl)methylideneamino]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]propan-1-one is sourced from PubChem (CID 11583849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).