2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

C22H27N5O2S2 — CID 75549313

IUPAC2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCCCCN1C(=O)c2sccc2N2C(SCC(=O)Nc3c(C)cc(C)cc3C)=NNC12
InChIInChI=1S/C22H27N5O2S2/c1-5-6-8-26-20(29)19-16(7-9-30-19)27-21(26)24-25-22(27)31-12-17(28)23-18-14(3)10-13(2)11-15(18)4/h7,9-11,21,24H,5-6,8,12H2,1-4H3,(H,23,28)
InChIKeyAZEXIPWJGJCIKW-UHFFFAOYSA-N
MW457.63 g/mol
LogP4.27
Rot. Bonds6

About 2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 75549313) has the molecular formula C22H27N5O2S2 and a molecular weight of 457.63 g/mol. Its IUPAC name is 2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID75549313
Molecular FormulaC22H27N5O2S2
Molecular Weight457.63 g/mol
Exact Mass457.16
IUPAC Name2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCCCCN1C(=O)c2sccc2N2C(SCC(=O)Nc3c(C)cc(C)cc3C)=NNC12
InChIInChI=1S/C22H27N5O2S2/c1-5-6-8-26-20(29)19-16(7-9-30-19)27-21(26)24-25-22(27)31-12-17(28)23-18-14(3)10-13(2)11-15(18)4/h7,9-11,21,24H,5-6,8,12H2,1-4H3,(H,23,28)
InChIKeyAZEXIPWJGJCIKW-UHFFFAOYSA-N
XLogP4.27
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.63
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (CID 75549313) is 2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is CCCCN1C(=O)c2sccc2N2C(SCC(=O)Nc3c(C)cc(C)cc3C)=NNC12.
What is the InChIKey of 2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is AZEXIPWJGJCIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S2/c1-5-6-8-26-20(29)19-16(7-9-30-19)27-21(26)24-25-22(27)31-12-17(28)23-18-14(3)10-13(2)11-15(18)4/h7,9-11,21,24H,5-6,8,12H2,1-4H3,(H,23,28).
What are the key properties of 2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 457.63 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 75549313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).