2-[(2S,3S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-methylaziridin-1-yl]isoindole-1,3-dione

C22H25N3O5S — CID 134926673

IUPAC2-[(2S,3S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-methylaziridin-1-yl]isoindole-1,3-dione
SMILESC[C@H]1[C@@H](C(=O)N2[C@@H]3C[C@H]4CC[C@]3(CS2(=O)=O)C4(C)C)N1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H25N3O5S/c1-12-17(23(12)24-18(26)14-6-4-5-7-15(14)19(24)27)20(28)25-16-10-13-8-9-22(16,21(13,2)3)11-31(25,29)30/h4-7,12-13,16-17H,8-11H2,1-3H3/t12-,13+,16+,17-,22+,23?/m0/s1
InChIKeyVWHBWJJZBVVNSC-XUJIDYNFSA-N
MW443.53 g/mol
LogP1.64
Rot. Bonds2

About 2-[(2S,3S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-methylaziridin-1-yl]isoindole-1,3-dione

2-[(2S,3S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-methylaziridin-1-yl]isoindole-1,3-dione (PubChem CID 134926673) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[(2S,3S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-methylaziridin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,3S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-methylaziridin-1-yl]isoindole-1,3-dione
PubChem CID134926673
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name2-[(2S,3S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-methylaziridin-1-yl]isoindole-1,3-dione
SMILESC[C@H]1[C@@H](C(=O)N2[C@@H]3C[C@H]4CC[C@]3(CS2(=O)=O)C4(C)C)N1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H25N3O5S/c1-12-17(23(12)24-18(26)14-6-4-5-7-15(14)19(24)27)20(28)25-16-10-13-8-9-22(16,21(13,2)3)11-31(25,29)30/h4-7,12-13,16-17H,8-11H2,1-3H3/t12-,13+,16+,17-,22+,23?/m0/s1
InChIKeyVWHBWJJZBVVNSC-XUJIDYNFSA-N
XLogP1.64
TPSA94.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-methylaziridin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S,3S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-methylaziridin-1-yl]isoindole-1,3-dione (CID 134926673) is 2-[(2S,3S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-methylaziridin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,3S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-methylaziridin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S,3S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-methylaziridin-1-yl]isoindole-1,3-dione is C[C@H]1[C@@H](C(=O)N2[C@@H]3C[C@H]4CC[C@]3(CS2(=O)=O)C4(C)C)N1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2S,3S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-methylaziridin-1-yl]isoindole-1,3-dione?
The InChIKey is VWHBWJJZBVVNSC-XUJIDYNFSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-12-17(23(12)24-18(26)14-6-4-5-7-15(14)19(24)27)20(28)25-16-10-13-8-9-22(16,21(13,2)3)11-31(25,29)30/h4-7,12-13,16-17H,8-11H2,1-3H3/t12-,13+,16+,17-,22+,23?/m0/s1.
What are the key properties of 2-[(2S,3S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-methylaziridin-1-yl]isoindole-1,3-dione?
2-[(2S,3S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-methylaziridin-1-yl]isoindole-1,3-dione has a molecular weight of 443.53 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-methylaziridin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 134926673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).