8-butyl-12-[(2,4,6-trimethylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C21H24N4OS2 — CID 50743139

IUPAC8-butyl-12-[(2,4,6-trimethylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCCCCn1c(=O)c2sccc2n2c(SCc3c(C)cc(C)cc3C)nnc12
InChIInChI=1S/C21H24N4OS2/c1-5-6-8-24-19(26)18-17(7-9-27-18)25-20(24)22-23-21(25)28-12-16-14(3)10-13(2)11-15(16)4/h7,9-11H,5-6,8,12H2,1-4H3
InChIKeyDZXPFOYKKPOCLS-UHFFFAOYSA-N
MW412.58 g/mol
LogP5.12
Rot. Bonds6

About 8-butyl-12-[(2,4,6-trimethylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

8-butyl-12-[(2,4,6-trimethylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 50743139) has the molecular formula C21H24N4OS2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 8-butyl-12-[(2,4,6-trimethylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name8-butyl-12-[(2,4,6-trimethylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID50743139
Molecular FormulaC21H24N4OS2
Molecular Weight412.58 g/mol
Exact Mass412.14
IUPAC Name8-butyl-12-[(2,4,6-trimethylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCCCCn1c(=O)c2sccc2n2c(SCc3c(C)cc(C)cc3C)nnc12
InChIInChI=1S/C21H24N4OS2/c1-5-6-8-24-19(26)18-17(7-9-27-18)25-20(24)22-23-21(25)28-12-16-14(3)10-13(2)11-15(16)4/h7,9-11H,5-6,8,12H2,1-4H3
InChIKeyDZXPFOYKKPOCLS-UHFFFAOYSA-N
XLogP5.12
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-butyl-12-[(2,4,6-trimethylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one with MolForge

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Launch Full Analysis

Related Compounds

8-butyl-12-methylsulfanyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770743
8-butyl-12-[(4-ethenylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770683
12-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770572
4-(3-ethoxypropyl)-1-[(2,4,6-trimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60590691
2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 50785784
8-benzyl-12-[(2,5-dimethylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770773
8-propyl-12-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770659
2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]-N-(2-chlorophenyl)acetamide
CID 50785865
2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 50785725
8-methyl-12-[(3-methylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770483
12-[(4-methylphenyl)methylsulfanyl]-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770641
12-[(4-methylphenyl)methylsulfanyl]-8-[(2R)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 93071936

Frequently Asked Questions

What is the IUPAC name of 8-butyl-12-[(2,4,6-trimethylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The IUPAC name of 8-butyl-12-[(2,4,6-trimethylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 50743139) is 8-butyl-12-[(2,4,6-trimethylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.
What is the SMILES notation for 8-butyl-12-[(2,4,6-trimethylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The canonical SMILES for 8-butyl-12-[(2,4,6-trimethylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is CCCCn1c(=O)c2sccc2n2c(SCc3c(C)cc(C)cc3C)nnc12.
What is the InChIKey of 8-butyl-12-[(2,4,6-trimethylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is DZXPFOYKKPOCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS2/c1-5-6-8-24-19(26)18-17(7-9-27-18)25-20(24)22-23-21(25)28-12-16-14(3)10-13(2)11-15(16)4/h7,9-11H,5-6,8,12H2,1-4H3.
What are the key properties of 8-butyl-12-[(2,4,6-trimethylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
8-butyl-12-[(2,4,6-trimethylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 412.58 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-12-[(2,4,6-trimethylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 50743139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).