ethane;propan-2-one;4,5,13-trimethyl-7-(2-methylpyrimidin-5-yl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C23H34N6OS — CID 145261879

IUPACethane;propan-2-one;4,5,13-trimethyl-7-(2-methylpyrimidin-5-yl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCC.CC.CC(C)=O.Cc1ncc(C2=NCc3nnc(C)n3-c3sc(C)c(C)c32)cn1
InChIInChI=1S/C16H16N6S.C3H6O.2C2H6/c1-8-9(2)23-16-14(8)15(12-5-17-10(3)18-6-12)19-7-13-21-20-11(4)22(13)16;1-3(2)4;2*1-2/h5-6H,7H2,1-4H3;1-2H3;2*1-2H3
InChIKeyADLKFDIXUASXOB-UHFFFAOYSA-N
MW442.63 g/mol
LogP5.35
Rot. Bonds1

About ethane;propan-2-one;4,5,13-trimethyl-7-(2-methylpyrimidin-5-yl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

ethane;propan-2-one;4,5,13-trimethyl-7-(2-methylpyrimidin-5-yl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 145261879) has the molecular formula C23H34N6OS and a molecular weight of 442.63 g/mol. Its IUPAC name is ethane;propan-2-one;4,5,13-trimethyl-7-(2-methylpyrimidin-5-yl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Nameethane;propan-2-one;4,5,13-trimethyl-7-(2-methylpyrimidin-5-yl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID145261879
Molecular FormulaC23H34N6OS
Molecular Weight442.63 g/mol
Exact Mass442.25
IUPAC Nameethane;propan-2-one;4,5,13-trimethyl-7-(2-methylpyrimidin-5-yl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCC.CC.CC(C)=O.Cc1ncc(C2=NCc3nnc(C)n3-c3sc(C)c(C)c32)cn1
InChIInChI=1S/C16H16N6S.C3H6O.2C2H6/c1-8-9(2)23-16-14(8)15(12-5-17-10(3)18-6-12)19-7-13-21-20-11(4)22(13)16;1-3(2)4;2*1-2/h5-6H,7H2,1-4H3;1-2H3;2*1-2H3
InChIKeyADLKFDIXUASXOB-UHFFFAOYSA-N
XLogP5.35
TPSA85.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethane;propan-2-one;4,5,13-trimethyl-7-(2-methylpyrimidin-5-yl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene with MolForge

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Related Compounds

ethane;propan-2-one;4,5,13-trimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 145262025
4,5,13-trimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 67755663
7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 19696133
acetaldehyde;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;ethane;N-methylmethanamine
CID 144853678
tert-butyl acetate;4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 144853771
4,5,7,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 145256093
7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(2,5-dioxopyrrolidin-1-yl) acetate
CID 142573252
2-methyl-1,3-oxazole;4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 171070959
ethane;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]acetamide;4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 145233504
1,1-diphenyl-N-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methanimine
CID 146479181
tert-butyl N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]carbamate;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 172597745
N-[(4-fluorophenyl)methyl]-4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)aniline
CID 67444048

Frequently Asked Questions

What is the IUPAC name of ethane;propan-2-one;4,5,13-trimethyl-7-(2-methylpyrimidin-5-yl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The IUPAC name of ethane;propan-2-one;4,5,13-trimethyl-7-(2-methylpyrimidin-5-yl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 145261879) is ethane;propan-2-one;4,5,13-trimethyl-7-(2-methylpyrimidin-5-yl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.
What is the SMILES notation for ethane;propan-2-one;4,5,13-trimethyl-7-(2-methylpyrimidin-5-yl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The canonical SMILES for ethane;propan-2-one;4,5,13-trimethyl-7-(2-methylpyrimidin-5-yl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is CC.CC.CC(C)=O.Cc1ncc(C2=NCc3nnc(C)n3-c3sc(C)c(C)c32)cn1.
What is the InChIKey of ethane;propan-2-one;4,5,13-trimethyl-7-(2-methylpyrimidin-5-yl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is ADLKFDIXUASXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6S.C3H6O.2C2H6/c1-8-9(2)23-16-14(8)15(12-5-17-10(3)18-6-12)19-7-13-21-20-11(4)22(13)16;1-3(2)4;2*1-2/h5-6H,7H2,1-4H3;1-2H3;2*1-2H3.
What are the key properties of ethane;propan-2-one;4,5,13-trimethyl-7-(2-methylpyrimidin-5-yl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
ethane;propan-2-one;4,5,13-trimethyl-7-(2-methylpyrimidin-5-yl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 442.63 g/mol, XLogP of 5.35, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propan-2-one;4,5,13-trimethyl-7-(2-methylpyrimidin-5-yl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 145261879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).