11-benzyl-8-[(3-chlorophenyl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one

C21H15ClN4OS — CID 118485525

IUPAC11-benzyl-8-[(3-chlorophenyl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
SMILESO=c1n(Cc2cccc(Cl)c2)c2sc(Cc3ccccc3)cc2c2ncnn12
InChIInChI=1S/C21H15ClN4OS/c22-16-8-4-7-15(9-16)12-25-20-18(19-23-13-24-26(19)21(25)27)11-17(28-20)10-14-5-2-1-3-6-14/h1-9,11,13H,10,12H2
InChIKeyWIUKRYCFMGWGIT-UHFFFAOYSA-N
MW406.90 g/mol
LogP4.40
Rot. Bonds4

About 11-benzyl-8-[(3-chlorophenyl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one

11-benzyl-8-[(3-chlorophenyl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one (PubChem CID 118485525) has the molecular formula C21H15ClN4OS and a molecular weight of 406.90 g/mol. Its IUPAC name is 11-benzyl-8-[(3-chlorophenyl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one.

Molecular Properties

Compound Name11-benzyl-8-[(3-chlorophenyl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
PubChem CID118485525
Molecular FormulaC21H15ClN4OS
Molecular Weight406.90 g/mol
Exact Mass406.07
IUPAC Name11-benzyl-8-[(3-chlorophenyl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
SMILESO=c1n(Cc2cccc(Cl)c2)c2sc(Cc3ccccc3)cc2c2ncnn12
InChIInChI=1S/C21H15ClN4OS/c22-16-8-4-7-15(9-16)12-25-20-18(19-23-13-24-26(19)21(25)27)11-17(28-20)10-14-5-2-1-3-6-14/h1-9,11,13H,10,12H2
InChIKeyWIUKRYCFMGWGIT-UHFFFAOYSA-N
XLogP4.40
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-benzyl-8-[(3-chlorophenyl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one with MolForge

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Related Compounds

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CID 51056962
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CID 39334592
N-[2-benzyl-3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]-4-chlorobenzamide
CID 3188187
7-amino-3-[(3-chlorophenyl)methyl]-1-phenylpyrido[2,3-d]pyrimidine-2,4-dione
CID 21198168
3-[[3-(aminomethyl)phenyl]methyl]-6-chloro-2-(2-phenylethyl)quinazolin-4-one
CID 22484670
3-[(3-chlorophenyl)methyl]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 23411045
11-benzyl-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 30465288
7-benzyl-1-[(3-chlorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine
CID 67141919
2-benzyl-1-[(3-chlorophenyl)methyl]benzimidazole
CID 18879539
1-[(3-benzylphenyl)methyl]-5-chloro-3-nitrosoindol-2-ol
CID 136505223
8-[(3,4-dichlorophenyl)methyl]-12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 72706441
3-[[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile
CID 110832740

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-8-[(3-chlorophenyl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
The IUPAC name of 11-benzyl-8-[(3-chlorophenyl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one (CID 118485525) is 11-benzyl-8-[(3-chlorophenyl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one.
What is the SMILES notation for 11-benzyl-8-[(3-chlorophenyl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
The canonical SMILES for 11-benzyl-8-[(3-chlorophenyl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one is O=c1n(Cc2cccc(Cl)c2)c2sc(Cc3ccccc3)cc2c2ncnn12.
What is the InChIKey of 11-benzyl-8-[(3-chlorophenyl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
The InChIKey is WIUKRYCFMGWGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4OS/c22-16-8-4-7-15(9-16)12-25-20-18(19-23-13-24-26(19)21(25)27)11-17(28-20)10-14-5-2-1-3-6-14/h1-9,11,13H,10,12H2.
What are the key properties of 11-benzyl-8-[(3-chlorophenyl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
11-benzyl-8-[(3-chlorophenyl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one has a molecular weight of 406.90 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-8-[(3-chlorophenyl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one is sourced from PubChem (CID 118485525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).