9-ethyl-9,15-dimethyl-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one

C20H22N4OS — CID 20896944

IUPAC9-ethyl-9,15-dimethyl-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
SMILESC=CCSc1nn(C)c2nc3c(c(=O)n12)C(C)(CC)Cc1ccccc1-3
InChIInChI=1S/C20H22N4OS/c1-5-11-26-19-22-23(4)18-21-16-14-10-8-7-9-13(14)12-20(3,6-2)15(16)17(25)24(18)19/h5,7-10H,1,6,11-12H2,2-4H3
InChIKeyCHPPHSSVXAMKCT-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.60
Rot. Bonds4

About 9-ethyl-9,15-dimethyl-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one

9-ethyl-9,15-dimethyl-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one (PubChem CID 20896944) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 9-ethyl-9,15-dimethyl-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one.

Molecular Properties

Compound Name9-ethyl-9,15-dimethyl-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
PubChem CID20896944
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name9-ethyl-9,15-dimethyl-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
SMILESC=CCSc1nn(C)c2nc3c(c(=O)n12)C(C)(CC)Cc1ccccc1-3
InChIInChI=1S/C20H22N4OS/c1-5-11-26-19-22-23(4)18-21-16-14-10-8-7-9-13(14)12-20(3,6-2)15(16)17(25)24(18)19/h5,7-10H,1,6,11-12H2,2-4H3
InChIKeyCHPPHSSVXAMKCT-UHFFFAOYSA-N
XLogP3.60
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 9-ethyl-9,15-dimethyl-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-9,15-dimethyl-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one?
The IUPAC name of 9-ethyl-9,15-dimethyl-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one (CID 20896944) is 9-ethyl-9,15-dimethyl-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one.
What is the SMILES notation for 9-ethyl-9,15-dimethyl-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one?
The canonical SMILES for 9-ethyl-9,15-dimethyl-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one is C=CCSc1nn(C)c2nc3c(c(=O)n12)C(C)(CC)Cc1ccccc1-3.
What is the InChIKey of 9-ethyl-9,15-dimethyl-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one?
The InChIKey is CHPPHSSVXAMKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-5-11-26-19-22-23(4)18-21-16-14-10-8-7-9-13(14)12-20(3,6-2)15(16)17(25)24(18)19/h5,7-10H,1,6,11-12H2,2-4H3.
What are the key properties of 9-ethyl-9,15-dimethyl-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one?
9-ethyl-9,15-dimethyl-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one has a molecular weight of 366.49 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-9,15-dimethyl-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one is sourced from PubChem (CID 20896944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).