(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

C25H27Cl2NO3S — CID 141179149

IUPAC(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
SMILESCC1(C)C2CCC13CS(=O)(=O)N(C(=O)[C@@H](Cc1ccccc1)c1ccc(Cl)cc1Cl)C3C2
InChIInChI=1S/C25H27Cl2NO3S/c1-24(2)17-10-11-25(24)15-32(30,31)28(22(25)13-17)23(29)20(12-16-6-4-3-5-7-16)19-9-8-18(26)14-21(19)27/h3-9,14,17,20,22H,10-13,15H2,1-2H3/t17?,20-,22?,25?/m0/s1
InChIKeyPONYJUQQQXFRAT-XOQPCAFESA-N
MW492.47 g/mol
LogP5.69
Rot. Bonds4

About (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

(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 (PubChem CID 141179149) has the molecular formula C25H27Cl2NO3S and a molecular weight of 492.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID141179149
Molecular FormulaC25H27Cl2NO3S
Molecular Weight492.47 g/mol
Exact Mass491.11
IUPAC Name(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
SMILESCC1(C)C2CCC13CS(=O)(=O)N(C(=O)[C@@H](Cc1ccccc1)c1ccc(Cl)cc1Cl)C3C2
InChIInChI=1S/C25H27Cl2NO3S/c1-24(2)17-10-11-25(24)15-32(30,31)28(22(25)13-17)23(29)20(12-16-6-4-3-5-7-16)19-9-8-18(26)14-21(19)27/h3-9,14,17,20,22H,10-13,15H2,1-2H3/t17?,20-,22?,25?/m0/s1
InChIKeyPONYJUQQQXFRAT-XOQPCAFESA-N
XLogP5.69
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.47
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)C2CCC13CS(=O)(=O)N(C(=O)[C@@H](Cc1ccccc1)c1ccc(Cl)cc1Cl)C3C2.
What is the InChIKey of (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?
The InChIKey is PONYJUQQQXFRAT-XOQPCAFESA-N. The full InChI is InChI=1S/C25H27Cl2NO3S/c1-24(2)17-10-11-25(24)15-32(30,31)28(22(25)13-17)23(29)20(12-16-6-4-3-5-7-16)19-9-8-18(26)14-21(19)27/h3-9,14,17,20,22H,10-13,15H2,1-2H3/t17?,20-,22?,25?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 492.47 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 141179149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).