(3S)-1-phenyl-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)pyrrolidine-2,5-dione

C23H14N4O2S — CID 7301279

IUPAC(3S)-1-phenyl-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H](Sc2nnc3c(n2)-c2cccc4cccc-3c24)C(=O)N1c1ccccc1
InChIInChI=1S/C23H14N4O2S/c28-18-12-17(22(29)27(18)14-8-2-1-3-9-14)30-23-24-20-15-10-4-6-13-7-5-11-16(19(13)15)21(20)25-26-23/h1-11,17H,12H2/t17-/m0/s1
InChIKeyMVHGWCNOJIRELZ-KRWDZBQOSA-N
MW410.46 g/mol
LogP4.10
Rot. Bonds3

About (3S)-1-phenyl-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)pyrrolidine-2,5-dione

(3S)-1-phenyl-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)pyrrolidine-2,5-dione (PubChem CID 7301279) has the molecular formula C23H14N4O2S and a molecular weight of 410.46 g/mol. Its IUPAC name is (3S)-1-phenyl-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-phenyl-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)pyrrolidine-2,5-dione
PubChem CID7301279
Molecular FormulaC23H14N4O2S
Molecular Weight410.46 g/mol
Exact Mass410.08
IUPAC Name(3S)-1-phenyl-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H](Sc2nnc3c(n2)-c2cccc4cccc-3c24)C(=O)N1c1ccccc1
InChIInChI=1S/C23H14N4O2S/c28-18-12-17(22(29)27(18)14-8-2-1-3-9-14)30-23-24-20-15-10-4-6-13-7-5-11-16(19(13)15)21(20)25-26-23/h1-11,17H,12H2/t17-/m0/s1
InChIKeyMVHGWCNOJIRELZ-KRWDZBQOSA-N
XLogP4.10
TPSA76.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-1-phenyl-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)pyrrolidine-2,5-dione with MolForge

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Related Compounds

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3-(4-methoxyphenyl)sulfanyl-1-phenylpyrrolidine-2,5-dione
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(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-aminocarbamimidothioate
CID 77059887
3-[[6-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione
CID 23102365
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CID 12548205
3-[3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropylsulfanyl]-1-phenylpyrrolidine-2,5-dione
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Frequently Asked Questions

What is the IUPAC name of (3S)-1-phenyl-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-phenyl-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)pyrrolidine-2,5-dione (CID 7301279) is (3S)-1-phenyl-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-phenyl-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-phenyl-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)pyrrolidine-2,5-dione is O=C1C[C@H](Sc2nnc3c(n2)-c2cccc4cccc-3c24)C(=O)N1c1ccccc1.
What is the InChIKey of (3S)-1-phenyl-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)pyrrolidine-2,5-dione?
The InChIKey is MVHGWCNOJIRELZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H14N4O2S/c28-18-12-17(22(29)27(18)14-8-2-1-3-9-14)30-23-24-20-15-10-4-6-13-7-5-11-16(19(13)15)21(20)25-26-23/h1-11,17H,12H2/t17-/m0/s1.
What are the key properties of (3S)-1-phenyl-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)pyrrolidine-2,5-dione?
(3S)-1-phenyl-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)pyrrolidine-2,5-dione has a molecular weight of 410.46 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-phenyl-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7301279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).