5-chloro-2-ethyl-7-methyl-13-(pyridin-4-ylsulfanylmethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

C20H18ClN5OS — CID 515044

IUPAC5-chloro-2-ethyl-7-methyl-13-(pyridin-4-ylsulfanylmethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncc(CSc3ccncc3)cc2C(=O)Nc2c(C)cc(Cl)nc21
InChIInChI=1S/C20H18ClN5OS/c1-3-26-18-15(20(27)25-17-12(2)8-16(21)24-19(17)26)9-13(10-23-18)11-28-14-4-6-22-7-5-14/h4-10H,3,11H2,1-2H3,(H,25,27)
InChIKeyJNNYBFVTFNQISB-UHFFFAOYSA-N
MW411.92 g/mol
LogP4.85
Rot. Bonds4

About 5-chloro-2-ethyl-7-methyl-13-(pyridin-4-ylsulfanylmethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

5-chloro-2-ethyl-7-methyl-13-(pyridin-4-ylsulfanylmethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 515044) has the molecular formula C20H18ClN5OS and a molecular weight of 411.92 g/mol. Its IUPAC name is 5-chloro-2-ethyl-7-methyl-13-(pyridin-4-ylsulfanylmethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.

Molecular Properties

Compound Name5-chloro-2-ethyl-7-methyl-13-(pyridin-4-ylsulfanylmethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
PubChem CID515044
Molecular FormulaC20H18ClN5OS
Molecular Weight411.92 g/mol
Exact Mass411.09
IUPAC Name5-chloro-2-ethyl-7-methyl-13-(pyridin-4-ylsulfanylmethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncc(CSc3ccncc3)cc2C(=O)Nc2c(C)cc(Cl)nc21
InChIInChI=1S/C20H18ClN5OS/c1-3-26-18-15(20(27)25-17-12(2)8-16(21)24-19(17)26)9-13(10-23-18)11-28-14-4-6-22-7-5-14/h4-10H,3,11H2,1-2H3,(H,25,27)
InChIKeyJNNYBFVTFNQISB-UHFFFAOYSA-N
XLogP4.85
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.92
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-ethyl-7-methyl-13-(pyridin-4-ylsulfanylmethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The IUPAC name of 5-chloro-2-ethyl-7-methyl-13-(pyridin-4-ylsulfanylmethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 515044) is 5-chloro-2-ethyl-7-methyl-13-(pyridin-4-ylsulfanylmethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.
What is the SMILES notation for 5-chloro-2-ethyl-7-methyl-13-(pyridin-4-ylsulfanylmethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The canonical SMILES for 5-chloro-2-ethyl-7-methyl-13-(pyridin-4-ylsulfanylmethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is CCN1c2ncc(CSc3ccncc3)cc2C(=O)Nc2c(C)cc(Cl)nc21.
What is the InChIKey of 5-chloro-2-ethyl-7-methyl-13-(pyridin-4-ylsulfanylmethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The InChIKey is JNNYBFVTFNQISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5OS/c1-3-26-18-15(20(27)25-17-12(2)8-16(21)24-19(17)26)9-13(10-23-18)11-28-14-4-6-22-7-5-14/h4-10H,3,11H2,1-2H3,(H,25,27).
What are the key properties of 5-chloro-2-ethyl-7-methyl-13-(pyridin-4-ylsulfanylmethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
5-chloro-2-ethyl-7-methyl-13-(pyridin-4-ylsulfanylmethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one has a molecular weight of 411.92 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-ethyl-7-methyl-13-(pyridin-4-ylsulfanylmethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is sourced from PubChem (CID 515044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).