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

C25H28N2O3S — CID 56845269

IUPAC2-(benzhydrylideneamino)-1-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]ethanone
SMILESCC1(C)[C@@H]2CC[C@@]13CS(=O)(=O)N(C(=O)CN=C(c1ccccc1)c1ccccc1)[C@@H]3C2
InChIInChI=1S/C25H28N2O3S/c1-24(2)20-13-14-25(24)17-31(29,30)27(21(25)15-20)22(28)16-26-23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-21H,13-17H2,1-2H3/t20-,21-,25+/m1/s1
InChIKeyGWFWLGONUVZQPT-OTPAQWSUSA-N
MW436.58 g/mol
LogP3.89
Rot. Bonds4

About 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

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 (PubChem CID 56845269) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(benzhydrylideneamino)-1-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]ethanone
PubChem CID56845269
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name2-(benzhydrylideneamino)-1-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]ethanone
SMILESCC1(C)[C@@H]2CC[C@@]13CS(=O)(=O)N(C(=O)CN=C(c1ccccc1)c1ccccc1)[C@@H]3C2
InChIInChI=1S/C25H28N2O3S/c1-24(2)20-13-14-25(24)17-31(29,30)27(21(25)15-20)22(28)16-26-23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-21H,13-17H2,1-2H3/t20-,21-,25+/m1/s1
InChIKeyGWFWLGONUVZQPT-OTPAQWSUSA-N
XLogP3.89
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)[C@@H]2CC[C@@]13CS(=O)(=O)N(C(=O)CN=C(c1ccccc1)c1ccccc1)[C@@H]3C2.
What is the InChIKey of 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?
The InChIKey is GWFWLGONUVZQPT-OTPAQWSUSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-24(2)20-13-14-25(24)17-31(29,30)27(21(25)15-20)22(28)16-26-23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-21H,13-17H2,1-2H3/t20-,21-,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 436.58 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56845269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).