12-benzyl-5-(2-hydroxyethyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C21H21N3O2S — CID 10317585

IUPAC12-benzyl-5-(2-hydroxyethyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1nc2sc3c(=O)n(CCO)c(C)nc3c2c(C)c1Cc1ccccc1
InChIInChI=1S/C21H21N3O2S/c1-12-16(11-15-7-5-4-6-8-15)13(2)22-20-17(12)18-19(27-20)21(26)24(9-10-25)14(3)23-18/h4-8,25H,9-11H2,1-3H3
InChIKeyKYHKLLWJGYFVGL-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.51
Rot. Bonds4

About 12-benzyl-5-(2-hydroxyethyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

12-benzyl-5-(2-hydroxyethyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 10317585) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 12-benzyl-5-(2-hydroxyethyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name12-benzyl-5-(2-hydroxyethyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID10317585
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name12-benzyl-5-(2-hydroxyethyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1nc2sc3c(=O)n(CCO)c(C)nc3c2c(C)c1Cc1ccccc1
InChIInChI=1S/C21H21N3O2S/c1-12-16(11-15-7-5-4-6-8-15)13(2)22-20-17(12)18-19(27-20)21(26)24(9-10-25)14(3)23-18/h4-8,25H,9-11H2,1-3H3
InChIKeyKYHKLLWJGYFVGL-UHFFFAOYSA-N
XLogP3.51
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-benzyl-5-(2-hydroxyethyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Related Compounds

5-(2-hydroxyethyl)-11,13-dimethyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 42648366
4,11,13-trimethyl-5-(pyridin-3-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 25021147
5-(2-chloroethyl)-4-methyl-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 10043798
3-(2-hydroxyethyl)-2,5-dimethyl-6-pyridin-4-ylthieno[2,3-d]pyrimidin-4-one
CID 110167641
5-[2-(dimethylamino)ethyl]-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 24844994
ethyl 3-acetamido-5-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 10385244
2-amino-6-benzyl-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 620433
3-benzyl-5,6-diethyl-1-(2-hydroxyethyl)pyrazin-2-one
CID 14881158
5-[3-(diethylamino)propyl]-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;dihydrochloride
CID 24844991
10-(2-hydroxyethyl)-11-methyl-4-phenyl-3,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one
CID 10040978
2-[4-[[1-(2-hydroxyethyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 10385549
2-(2-methylbenzimidazol-1-yl)ethanol
CID 761926

Frequently Asked Questions

What is the IUPAC name of 12-benzyl-5-(2-hydroxyethyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 12-benzyl-5-(2-hydroxyethyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 10317585) is 12-benzyl-5-(2-hydroxyethyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 12-benzyl-5-(2-hydroxyethyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 12-benzyl-5-(2-hydroxyethyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is Cc1nc2sc3c(=O)n(CCO)c(C)nc3c2c(C)c1Cc1ccccc1.
What is the InChIKey of 12-benzyl-5-(2-hydroxyethyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is KYHKLLWJGYFVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-12-16(11-15-7-5-4-6-8-15)13(2)22-20-17(12)18-19(27-20)21(26)24(9-10-25)14(3)23-18/h4-8,25H,9-11H2,1-3H3.
What are the key properties of 12-benzyl-5-(2-hydroxyethyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
12-benzyl-5-(2-hydroxyethyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 379.49 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-5-(2-hydroxyethyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 10317585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).