(2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanylheptan-1-one

C24H35NO3S2 — CID 10366477

IUPAC(2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanylheptan-1-one
SMILESCCCC[C@H](Sc1ccccc1)[C@@H](C)C(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C24H35NO3S2/c1-5-6-12-20(29-19-10-8-7-9-11-19)17(2)22(26)25-21-15-18-13-14-24(21,23(18,3)4)16-30(25,27)28/h7-11,17-18,20-21H,5-6,12-16H2,1-4H3/t17-,18+,20+,21+,24+/m1/s1
InChIKeyCAZORMDFXCOJIX-QNQBOUCHSA-N
MW449.68 g/mol
LogP5.34
Rot. Bonds7

About (2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanylheptan-1-one

(2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanylheptan-1-one (PubChem CID 10366477) has the molecular formula C24H35NO3S2 and a molecular weight of 449.68 g/mol. Its IUPAC name is (2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanylheptan-1-one.

Molecular Properties

Compound Name(2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanylheptan-1-one
PubChem CID10366477
Molecular FormulaC24H35NO3S2
Molecular Weight449.68 g/mol
Exact Mass449.21
IUPAC Name(2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanylheptan-1-one
SMILESCCCC[C@H](Sc1ccccc1)[C@@H](C)C(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C24H35NO3S2/c1-5-6-12-20(29-19-10-8-7-9-11-19)17(2)22(26)25-21-15-18-13-14-24(21,23(18,3)4)16-30(25,27)28/h7-11,17-18,20-21H,5-6,12-16H2,1-4H3/t17-,18+,20+,21+,24+/m1/s1
InChIKeyCAZORMDFXCOJIX-QNQBOUCHSA-N
XLogP5.34
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.68
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanylheptan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanylheptan-1-one?
The IUPAC name of (2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanylheptan-1-one (CID 10366477) is (2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanylheptan-1-one.
What is the SMILES notation for (2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanylheptan-1-one?
The canonical SMILES for (2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanylheptan-1-one is CCCC[C@H](Sc1ccccc1)[C@@H](C)C(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C.
What is the InChIKey of (2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanylheptan-1-one?
The InChIKey is CAZORMDFXCOJIX-QNQBOUCHSA-N. The full InChI is InChI=1S/C24H35NO3S2/c1-5-6-12-20(29-19-10-8-7-9-11-19)17(2)22(26)25-21-15-18-13-14-24(21,23(18,3)4)16-30(25,27)28/h7-11,17-18,20-21H,5-6,12-16H2,1-4H3/t17-,18+,20+,21+,24+/m1/s1.
What are the key properties of (2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanylheptan-1-one?
(2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanylheptan-1-one has a molecular weight of 449.68 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanylheptan-1-one is sourced from PubChem (CID 10366477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).