2-(4-chlorophenyl)-3-(2-ethylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one

C23H19ClN4O2S — CID 11282375

IUPAC2-(4-chlorophenyl)-3-(2-ethylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESCCSc1ncccc1C(=O)N1CCN2C(=O)c3ccncc3C21c1ccc(Cl)cc1
InChIInChI=1S/C23H19ClN4O2S/c1-2-31-20-18(4-3-10-26-20)22(30)28-13-12-27-21(29)17-9-11-25-14-19(17)23(27,28)15-5-7-16(24)8-6-15/h3-11,14H,2,12-13H2,1H3
InChIKeyIMKYOSUHVBONDJ-UHFFFAOYSA-N
MW450.95 g/mol
LogP4.05
Rot. Bonds4

About 2-(4-chlorophenyl)-3-(2-ethylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one

2-(4-chlorophenyl)-3-(2-ethylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (PubChem CID 11282375) has the molecular formula C23H19ClN4O2S and a molecular weight of 450.95 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(2-ethylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(2-ethylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
PubChem CID11282375
Molecular FormulaC23H19ClN4O2S
Molecular Weight450.95 g/mol
Exact Mass450.09
IUPAC Name2-(4-chlorophenyl)-3-(2-ethylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESCCSc1ncccc1C(=O)N1CCN2C(=O)c3ccncc3C21c1ccc(Cl)cc1
InChIInChI=1S/C23H19ClN4O2S/c1-2-31-20-18(4-3-10-26-20)22(30)28-13-12-27-21(29)17-9-11-25-14-19(17)23(27,28)15-5-7-16(24)8-6-15/h3-11,14H,2,12-13H2,1H3
InChIKeyIMKYOSUHVBONDJ-UHFFFAOYSA-N
XLogP4.05
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-chlorophenyl)-3-(2-ethylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(2-ethylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The IUPAC name of 2-(4-chlorophenyl)-3-(2-ethylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (CID 11282375) is 2-(4-chlorophenyl)-3-(2-ethylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(2-ethylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-(2-ethylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is CCSc1ncccc1C(=O)N1CCN2C(=O)c3ccncc3C21c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(2-ethylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The InChIKey is IMKYOSUHVBONDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2S/c1-2-31-20-18(4-3-10-26-20)22(30)28-13-12-27-21(29)17-9-11-25-14-19(17)23(27,28)15-5-7-16(24)8-6-15/h3-11,14H,2,12-13H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-(2-ethylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
2-(4-chlorophenyl)-3-(2-ethylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one has a molecular weight of 450.95 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(2-ethylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is sourced from PubChem (CID 11282375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).