13-chloro-2-ethyl-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

C12H12ClN5OS — CID 155721806

IUPAC13-chloro-2-ethyl-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
SMILESCCN1c2nc(Cl)ncc2N(C)C(=O)c2nc(C)sc21
InChIInChI=1S/C12H12ClN5OS/c1-4-18-9-7(5-14-12(13)16-9)17(3)10(19)8-11(18)20-6(2)15-8/h5H,4H2,1-3H3
InChIKeyPTSHNHVQLDNJLM-UHFFFAOYSA-N
MW309.78 g/mol
LogP2.64
Rot. Bonds1

About 13-chloro-2-ethyl-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

13-chloro-2-ethyl-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one (PubChem CID 155721806) has the molecular formula C12H12ClN5OS and a molecular weight of 309.78 g/mol. Its IUPAC name is 13-chloro-2-ethyl-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one.

Molecular Properties

Compound Name13-chloro-2-ethyl-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
PubChem CID155721806
Molecular FormulaC12H12ClN5OS
Molecular Weight309.78 g/mol
Exact Mass309.05
IUPAC Name13-chloro-2-ethyl-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
SMILESCCN1c2nc(Cl)ncc2N(C)C(=O)c2nc(C)sc21
InChIInChI=1S/C12H12ClN5OS/c1-4-18-9-7(5-14-12(13)16-9)17(3)10(19)8-11(18)20-6(2)15-8/h5H,4H2,1-3H3
InChIKeyPTSHNHVQLDNJLM-UHFFFAOYSA-N
XLogP2.64
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-chloro-2-ethyl-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-2-ethyl-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The IUPAC name of 13-chloro-2-ethyl-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one (CID 155721806) is 13-chloro-2-ethyl-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one.
What is the SMILES notation for 13-chloro-2-ethyl-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The canonical SMILES for 13-chloro-2-ethyl-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one is CCN1c2nc(Cl)ncc2N(C)C(=O)c2nc(C)sc21.
What is the InChIKey of 13-chloro-2-ethyl-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The InChIKey is PTSHNHVQLDNJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5OS/c1-4-18-9-7(5-14-12(13)16-9)17(3)10(19)8-11(18)20-6(2)15-8/h5H,4H2,1-3H3.
What are the key properties of 13-chloro-2-ethyl-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
13-chloro-2-ethyl-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one has a molecular weight of 309.78 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-2-ethyl-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one is sourced from PubChem (CID 155721806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).