11-benzyl-10-(2-benzylidenehydrazinyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C23H20N4OS — CID 3705781

IUPAC11-benzyl-10-(2-benzylidenehydrazinyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=c1c2c3c(sc2nc(NN=Cc2ccccc2)n1Cc1ccccc1)CCC3
InChIInChI=1S/C23H20N4OS/c28-22-20-18-12-7-13-19(18)29-21(20)25-23(26-24-14-16-8-3-1-4-9-16)27(22)15-17-10-5-2-6-11-17/h1-6,8-11,14H,7,12-13,15H2,(H,25,26)
InChIKeyOMDCGIBMDUOHHD-UHFFFAOYSA-N
MW400.51 g/mol
LogP4.44
Rot. Bonds5

About 11-benzyl-10-(2-benzylidenehydrazinyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

11-benzyl-10-(2-benzylidenehydrazinyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 3705781) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is 11-benzyl-10-(2-benzylidenehydrazinyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name11-benzyl-10-(2-benzylidenehydrazinyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID3705781
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC Name11-benzyl-10-(2-benzylidenehydrazinyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=c1c2c3c(sc2nc(NN=Cc2ccccc2)n1Cc1ccccc1)CCC3
InChIInChI=1S/C23H20N4OS/c28-22-20-18-12-7-13-19(18)29-21(20)25-23(26-24-14-16-8-3-1-4-9-16)27(22)15-17-10-5-2-6-11-17/h1-6,8-11,14H,7,12-13,15H2,(H,25,26)
InChIKeyOMDCGIBMDUOHHD-UHFFFAOYSA-N
XLogP4.44
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11-benzyl-10-(2-benzylidenehydrazinyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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Related Compounds

10-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 3706066
4-benzyl-5-[[(2S)-2-hydroxypropyl]amino]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 2030584
(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanylformic acid
CID 23827908
2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 155813784
3-[(4-fluorophenyl)methyl]-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28529455
N-(1,3-benzodioxol-5-yl)-2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2415560
2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 3905949
(2S)-2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2547587
(2S)-N-[(Z)-benzylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 5451478
2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide
CID 4501466
2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2432771
4-[[2-[[12-oxo-11-(2-phenylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]amino]benzamide
CID 2102645

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-10-(2-benzylidenehydrazinyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 11-benzyl-10-(2-benzylidenehydrazinyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 3705781) is 11-benzyl-10-(2-benzylidenehydrazinyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 11-benzyl-10-(2-benzylidenehydrazinyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 11-benzyl-10-(2-benzylidenehydrazinyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is O=c1c2c3c(sc2nc(NN=Cc2ccccc2)n1Cc1ccccc1)CCC3.
What is the InChIKey of 11-benzyl-10-(2-benzylidenehydrazinyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is OMDCGIBMDUOHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4OS/c28-22-20-18-12-7-13-19(18)29-21(20)25-23(26-24-14-16-8-3-1-4-9-16)27(22)15-17-10-5-2-6-11-17/h1-6,8-11,14H,7,12-13,15H2,(H,25,26).
What are the key properties of 11-benzyl-10-(2-benzylidenehydrazinyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
11-benzyl-10-(2-benzylidenehydrazinyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 400.51 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-10-(2-benzylidenehydrazinyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 3705781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).