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

C21H20ClN5OS — CID 515045

IUPAC5-chloro-2-ethyl-7-methyl-13-[(2-methyl-4-pyridinyl)sulfanylmethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncc(CSc3ccnc(C)c3)cc2C(=O)Nc2c(C)cc(Cl)nc21
InChIInChI=1S/C21H20ClN5OS/c1-4-27-19-16(21(28)26-18-12(2)7-17(22)25-20(18)27)9-14(10-24-19)11-29-15-5-6-23-13(3)8-15/h5-10H,4,11H2,1-3H3,(H,26,28)
InChIKeyHPKRLZZAMUMBAN-UHFFFAOYSA-N
MW425.95 g/mol
LogP5.16
Rot. Bonds4

About 5-chloro-2-ethyl-7-methyl-13-[(2-methyl-4-pyridinyl)sulfanylmethyl]-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-[(2-methyl-4-pyridinyl)sulfanylmethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 515045) has the molecular formula C21H20ClN5OS and a molecular weight of 425.95 g/mol. Its IUPAC name is 5-chloro-2-ethyl-7-methyl-13-[(2-methyl-4-pyridinyl)sulfanylmethyl]-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-[(2-methyl-4-pyridinyl)sulfanylmethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
PubChem CID515045
Molecular FormulaC21H20ClN5OS
Molecular Weight425.95 g/mol
Exact Mass425.11
IUPAC Name5-chloro-2-ethyl-7-methyl-13-[(2-methyl-4-pyridinyl)sulfanylmethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncc(CSc3ccnc(C)c3)cc2C(=O)Nc2c(C)cc(Cl)nc21
InChIInChI=1S/C21H20ClN5OS/c1-4-27-19-16(21(28)26-18-12(2)7-17(22)25-20(18)27)9-14(10-24-19)11-29-15-5-6-23-13(3)8-15/h5-10H,4,11H2,1-3H3,(H,26,28)
InChIKeyHPKRLZZAMUMBAN-UHFFFAOYSA-N
XLogP5.16
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.95
LogP ≤ 55.16
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-[(2-methyl-4-pyridinyl)sulfanylmethyl]-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-[(2-methyl-4-pyridinyl)sulfanylmethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 515045) is 5-chloro-2-ethyl-7-methyl-13-[(2-methyl-4-pyridinyl)sulfanylmethyl]-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-[(2-methyl-4-pyridinyl)sulfanylmethyl]-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-[(2-methyl-4-pyridinyl)sulfanylmethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is CCN1c2ncc(CSc3ccnc(C)c3)cc2C(=O)Nc2c(C)cc(Cl)nc21.
What is the InChIKey of 5-chloro-2-ethyl-7-methyl-13-[(2-methyl-4-pyridinyl)sulfanylmethyl]-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 HPKRLZZAMUMBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5OS/c1-4-27-19-16(21(28)26-18-12(2)7-17(22)25-20(18)27)9-14(10-24-19)11-29-15-5-6-23-13(3)8-15/h5-10H,4,11H2,1-3H3,(H,26,28).
What are the key properties of 5-chloro-2-ethyl-7-methyl-13-[(2-methyl-4-pyridinyl)sulfanylmethyl]-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-[(2-methyl-4-pyridinyl)sulfanylmethyl]-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 425.95 g/mol, XLogP of 5.16, 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-[(2-methyl-4-pyridinyl)sulfanylmethyl]-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 515045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).