3-benzyl-11-butyl-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9-tetraen-12-one

C20H20N2OS — CID 67845194

IUPAC3-benzyl-11-butyl-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9-tetraen-12-one
SMILESCCCCn1ccc2[nH]c3scc(Cc4ccccc4)c3c2c1=O
InChIInChI=1S/C20H20N2OS/c1-2-3-10-22-11-9-16-18(20(22)23)17-15(13-24-19(17)21-16)12-14-7-5-4-6-8-14/h4-9,11,13,21H,2-3,10,12H2,1H3
InChIKeyFBVLNPKSOJHFFK-UHFFFAOYSA-N
MW336.46 g/mol
LogP4.94
Rot. Bonds5

About 3-benzyl-11-butyl-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9-tetraen-12-one

3-benzyl-11-butyl-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9-tetraen-12-one (PubChem CID 67845194) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is 3-benzyl-11-butyl-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9-tetraen-12-one.

Molecular Properties

Compound Name3-benzyl-11-butyl-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9-tetraen-12-one
PubChem CID67845194
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name3-benzyl-11-butyl-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9-tetraen-12-one
SMILESCCCCn1ccc2[nH]c3scc(Cc4ccccc4)c3c2c1=O
InChIInChI=1S/C20H20N2OS/c1-2-3-10-22-11-9-16-18(20(22)23)17-15(13-24-19(17)21-16)12-14-7-5-4-6-8-14/h4-9,11,13,21H,2-3,10,12H2,1H3
InChIKeyFBVLNPKSOJHFFK-UHFFFAOYSA-N
XLogP4.94
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-11-butyl-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9-tetraen-12-one?
The IUPAC name of 3-benzyl-11-butyl-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9-tetraen-12-one (CID 67845194) is 3-benzyl-11-butyl-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9-tetraen-12-one.
What is the SMILES notation for 3-benzyl-11-butyl-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9-tetraen-12-one?
The canonical SMILES for 3-benzyl-11-butyl-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9-tetraen-12-one is CCCCn1ccc2[nH]c3scc(Cc4ccccc4)c3c2c1=O.
What is the InChIKey of 3-benzyl-11-butyl-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9-tetraen-12-one?
The InChIKey is FBVLNPKSOJHFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-2-3-10-22-11-9-16-18(20(22)23)17-15(13-24-19(17)21-16)12-14-7-5-4-6-8-14/h4-9,11,13,21H,2-3,10,12H2,1H3.
What are the key properties of 3-benzyl-11-butyl-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9-tetraen-12-one?
3-benzyl-11-butyl-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9-tetraen-12-one has a molecular weight of 336.46 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-11-butyl-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9-tetraen-12-one is sourced from PubChem (CID 67845194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).