N-[4-(8-methyl-4-methylsulfanyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)phenyl]acetamide

C18H16N6O2S — CID 66496258

IUPACN-[4-(8-methyl-4-methylsulfanyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)phenyl]acetamide
SMILESCSc1nc2nc(C)c3c(=O)n(-c4ccc(NC(C)=O)cc4)ccc3n2n1
InChIInChI=1S/C18H16N6O2S/c1-10-15-14(24-17(19-10)21-18(22-24)27-3)8-9-23(16(15)26)13-6-4-12(5-7-13)20-11(2)25/h4-9H,1-3H3,(H,20,25)
InChIKeyHXXXTIGLYUIFSS-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.42
Rot. Bonds3

About N-[4-(8-methyl-4-methylsulfanyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)phenyl]acetamide

N-[4-(8-methyl-4-methylsulfanyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)phenyl]acetamide (PubChem CID 66496258) has the molecular formula C18H16N6O2S and a molecular weight of 380.43 g/mol. Its IUPAC name is N-[4-(8-methyl-4-methylsulfanyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(8-methyl-4-methylsulfanyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)phenyl]acetamide
PubChem CID66496258
Molecular FormulaC18H16N6O2S
Molecular Weight380.43 g/mol
Exact Mass380.11
IUPAC NameN-[4-(8-methyl-4-methylsulfanyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)phenyl]acetamide
SMILESCSc1nc2nc(C)c3c(=O)n(-c4ccc(NC(C)=O)cc4)ccc3n2n1
InChIInChI=1S/C18H16N6O2S/c1-10-15-14(24-17(19-10)21-18(22-24)27-3)8-9-23(16(15)26)13-6-4-12(5-7-13)20-11(2)25/h4-9H,1-3H3,(H,20,25)
InChIKeyHXXXTIGLYUIFSS-UHFFFAOYSA-N
XLogP2.42
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-(8-methyl-4-methylsulfanyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(8-methyl-4-methylsulfanyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)phenyl]acetamide?
The IUPAC name of N-[4-(8-methyl-4-methylsulfanyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)phenyl]acetamide (CID 66496258) is N-[4-(8-methyl-4-methylsulfanyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-(8-methyl-4-methylsulfanyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)phenyl]acetamide?
The canonical SMILES for N-[4-(8-methyl-4-methylsulfanyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)phenyl]acetamide is CSc1nc2nc(C)c3c(=O)n(-c4ccc(NC(C)=O)cc4)ccc3n2n1.
What is the InChIKey of N-[4-(8-methyl-4-methylsulfanyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)phenyl]acetamide?
The InChIKey is HXXXTIGLYUIFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S/c1-10-15-14(24-17(19-10)21-18(22-24)27-3)8-9-23(16(15)26)13-6-4-12(5-7-13)20-11(2)25/h4-9H,1-3H3,(H,20,25).
What are the key properties of N-[4-(8-methyl-4-methylsulfanyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)phenyl]acetamide?
N-[4-(8-methyl-4-methylsulfanyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)phenyl]acetamide has a molecular weight of 380.43 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(8-methyl-4-methylsulfanyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)phenyl]acetamide is sourced from PubChem (CID 66496258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).