8-[3-(2-chloro-4-pyridinyl)phenyl]-13-methylsulfanyl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

C22H20ClN5OS — CID 86643696

IUPAC8-[3-(2-chloro-4-pyridinyl)phenyl]-13-methylsulfanyl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCSc1ncc2c(n1)N1CCCC1CN(c1cccc(-c3ccnc(Cl)c3)c1)C2=O
InChIInChI=1S/C22H20ClN5OS/c1-30-22-25-12-18-20(26-22)27-9-3-6-17(27)13-28(21(18)29)16-5-2-4-14(10-16)15-7-8-24-19(23)11-15/h2,4-5,7-8,10-12,17H,3,6,9,13H2,1H3
InChIKeyIJDDPVQGCQIZLZ-UHFFFAOYSA-N
MW437.96 g/mol
LogP4.54
Rot. Bonds3

About 8-[3-(2-chloro-4-pyridinyl)phenyl]-13-methylsulfanyl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

8-[3-(2-chloro-4-pyridinyl)phenyl]-13-methylsulfanyl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (PubChem CID 86643696) has the molecular formula C22H20ClN5OS and a molecular weight of 437.96 g/mol. Its IUPAC name is 8-[3-(2-chloro-4-pyridinyl)phenyl]-13-methylsulfanyl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.

Molecular Properties

Compound Name8-[3-(2-chloro-4-pyridinyl)phenyl]-13-methylsulfanyl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
PubChem CID86643696
Molecular FormulaC22H20ClN5OS
Molecular Weight437.96 g/mol
Exact Mass437.11
IUPAC Name8-[3-(2-chloro-4-pyridinyl)phenyl]-13-methylsulfanyl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCSc1ncc2c(n1)N1CCCC1CN(c1cccc(-c3ccnc(Cl)c3)c1)C2=O
InChIInChI=1S/C22H20ClN5OS/c1-30-22-25-12-18-20(26-22)27-9-3-6-17(27)13-28(21(18)29)16-5-2-4-14(10-16)15-7-8-24-19(23)11-15/h2,4-5,7-8,10-12,17H,3,6,9,13H2,1H3
InChIKeyIJDDPVQGCQIZLZ-UHFFFAOYSA-N
XLogP4.54
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.96
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 8-[3-(2-chloro-4-pyridinyl)phenyl]-13-methylsulfanyl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(2-chloro-4-pyridinyl)phenyl]-13-methylsulfanyl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The IUPAC name of 8-[3-(2-chloro-4-pyridinyl)phenyl]-13-methylsulfanyl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (CID 86643696) is 8-[3-(2-chloro-4-pyridinyl)phenyl]-13-methylsulfanyl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.
What is the SMILES notation for 8-[3-(2-chloro-4-pyridinyl)phenyl]-13-methylsulfanyl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The canonical SMILES for 8-[3-(2-chloro-4-pyridinyl)phenyl]-13-methylsulfanyl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is CSc1ncc2c(n1)N1CCCC1CN(c1cccc(-c3ccnc(Cl)c3)c1)C2=O.
What is the InChIKey of 8-[3-(2-chloro-4-pyridinyl)phenyl]-13-methylsulfanyl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The InChIKey is IJDDPVQGCQIZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5OS/c1-30-22-25-12-18-20(26-22)27-9-3-6-17(27)13-28(21(18)29)16-5-2-4-14(10-16)15-7-8-24-19(23)11-15/h2,4-5,7-8,10-12,17H,3,6,9,13H2,1H3.
What are the key properties of 8-[3-(2-chloro-4-pyridinyl)phenyl]-13-methylsulfanyl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
8-[3-(2-chloro-4-pyridinyl)phenyl]-13-methylsulfanyl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one has a molecular weight of 437.96 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(2-chloro-4-pyridinyl)phenyl]-13-methylsulfanyl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is sourced from PubChem (CID 86643696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).