(11E)-12,16-dimethyl-14-thia-3,7,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one

C21H20N4OS — CID 144566506

IUPAC(11E)-12,16-dimethyl-14-thia-3,7,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one
SMILESC/C1=C/CC2CNC(=O)c3cc([nH]c32)-c2cccc3nc(C)c(nc23)SC1
InChIInChI=1S/C21H20N4OS/c1-11-6-7-13-9-22-20(26)15-8-17(24-18(13)15)14-4-3-5-16-19(14)25-21(27-10-11)12(2)23-16/h3-6,8,13,24H,7,9-10H2,1-2H3,(H,22,26)/b11-6-
InChIKeyAYBSQLBIZKIHCV-WDZFZDKYSA-N
MW376.49 g/mol
LogP4.20
Rot. Bonds

About (11E)-12,16-dimethyl-14-thia-3,7,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one

(11E)-12,16-dimethyl-14-thia-3,7,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one (PubChem CID 144566506) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is (11E)-12,16-dimethyl-14-thia-3,7,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one.

Molecular Properties

Compound Name(11E)-12,16-dimethyl-14-thia-3,7,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one
PubChem CID144566506
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name(11E)-12,16-dimethyl-14-thia-3,7,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one
SMILESC/C1=C/CC2CNC(=O)c3cc([nH]c32)-c2cccc3nc(C)c(nc23)SC1
InChIInChI=1S/C21H20N4OS/c1-11-6-7-13-9-22-20(26)15-8-17(24-18(13)15)14-4-3-5-16-19(14)25-21(27-10-11)12(2)23-16/h3-6,8,13,24H,7,9-10H2,1-2H3,(H,22,26)/b11-6-
InChIKeyAYBSQLBIZKIHCV-WDZFZDKYSA-N
XLogP4.20
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (11E)-12,16-dimethyl-14-thia-3,7,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11E)-12,16-dimethyl-14-thia-3,7,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one?
The IUPAC name of (11E)-12,16-dimethyl-14-thia-3,7,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one (CID 144566506) is (11E)-12,16-dimethyl-14-thia-3,7,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one.
What is the SMILES notation for (11E)-12,16-dimethyl-14-thia-3,7,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one?
The canonical SMILES for (11E)-12,16-dimethyl-14-thia-3,7,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one is C/C1=C/CC2CNC(=O)c3cc([nH]c32)-c2cccc3nc(C)c(nc23)SC1.
What is the InChIKey of (11E)-12,16-dimethyl-14-thia-3,7,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one?
The InChIKey is AYBSQLBIZKIHCV-WDZFZDKYSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-11-6-7-13-9-22-20(26)15-8-17(24-18(13)15)14-4-3-5-16-19(14)25-21(27-10-11)12(2)23-16/h3-6,8,13,24H,7,9-10H2,1-2H3,(H,22,26)/b11-6-.
What are the key properties of (11E)-12,16-dimethyl-14-thia-3,7,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one?
(11E)-12,16-dimethyl-14-thia-3,7,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one has a molecular weight of 376.49 g/mol, XLogP of 4.20, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-12,16-dimethyl-14-thia-3,7,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one is sourced from PubChem (CID 144566506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).