2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-sulfanylpropanoic acid

C18H16N6O3S — CID 66496679

IUPAC2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-sulfanylpropanoic acid
SMILESCCc1nn2c(nnc3c(=O)n(C(CS)C(=O)O)cnc32)c1-c1ccccc1
InChIInChI=1S/C18H16N6O3S/c1-2-11-13(10-6-4-3-5-7-10)15-21-20-14-16(24(15)22-11)19-9-23(17(14)25)12(8-28)18(26)27/h3-7,9,12,28H,2,8H2,1H3,(H,26,27)
InChIKeyIEAUOGGASMXJRJ-UHFFFAOYSA-N
MW396.43 g/mol
LogP1.62
Rot. Bonds5

About 2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-sulfanylpropanoic acid

2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-sulfanylpropanoic acid (PubChem CID 66496679) has the molecular formula C18H16N6O3S and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-sulfanylpropanoic acid
PubChem CID66496679
Molecular FormulaC18H16N6O3S
Molecular Weight396.43 g/mol
Exact Mass396.10
IUPAC Name2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-sulfanylpropanoic acid
SMILESCCc1nn2c(nnc3c(=O)n(C(CS)C(=O)O)cnc32)c1-c1ccccc1
InChIInChI=1S/C18H16N6O3S/c1-2-11-13(10-6-4-3-5-7-10)15-21-20-14-16(24(15)22-11)19-9-23(17(14)25)12(8-28)18(26)27/h3-7,9,12,28H,2,8H2,1H3,(H,26,27)
InChIKeyIEAUOGGASMXJRJ-UHFFFAOYSA-N
XLogP1.62
TPSA115.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-sulfanylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-ethyl-11-(3-methoxypropyl)-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496720
2-[5-(4-chlorophenyl)-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-3-sulfanylpropanoic acid
CID 66496841
4-ethyl-5-phenyl-11-(pyridin-3-ylmethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496595
3-[4-ethyl-5-(4-fluorophenyl)-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanoic acid
CID 66496994
4-(methoxymethyl)-11-pentyl-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496568
4-ethyl-5-(4-fluorophenyl)-11-pentyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496993
2-[5-(4-fluorophenyl)-4-methyl-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanoic acid
CID 66496927
4-ethyl-5-(4-fluorophenyl)-11-[(4-methylphenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496907
7-ethyl-4,8-diphenylpyrazolo[5,1-c][1,2,4]triazin-3-amine
CID 118986602
11-[(2-chlorophenyl)methyl]-4-(methoxymethyl)-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496505
2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzonitrile
CID 25252136
4-(methoxymethyl)-11-(oxolan-2-ylmethyl)-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496492

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-sulfanylpropanoic acid?
The IUPAC name of 2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-sulfanylpropanoic acid (CID 66496679) is 2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-sulfanylpropanoic acid?
The canonical SMILES for 2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-sulfanylpropanoic acid is CCc1nn2c(nnc3c(=O)n(C(CS)C(=O)O)cnc32)c1-c1ccccc1.
What is the InChIKey of 2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-sulfanylpropanoic acid?
The InChIKey is IEAUOGGASMXJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3S/c1-2-11-13(10-6-4-3-5-7-10)15-21-20-14-16(24(15)22-11)19-9-23(17(14)25)12(8-28)18(26)27/h3-7,9,12,28H,2,8H2,1H3,(H,26,27).
What are the key properties of 2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-sulfanylpropanoic acid?
2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-sulfanylpropanoic acid has a molecular weight of 396.43 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-sulfanylpropanoic acid is sourced from PubChem (CID 66496679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).