3-[2-(dimethylamino)ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione

C18H16N2O2S — CID 11450162

IUPAC3-[2-(dimethylamino)ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione
SMILESCN(C)CCN1C(=O)c2cccc3c2c(cc2sccc23)C1=O
InChIInChI=1S/C18H16N2O2S/c1-19(2)7-8-20-17(21)13-5-3-4-12-11-6-9-23-15(11)10-14(16(12)13)18(20)22/h3-6,9-10H,7-8H2,1-2H3
InChIKeyREYSHZCZDXUTGJ-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.21
Rot. Bonds3

About 3-[2-(dimethylamino)ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione

3-[2-(dimethylamino)ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione (PubChem CID 11450162) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione
PubChem CID11450162
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name3-[2-(dimethylamino)ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione
SMILESCN(C)CCN1C(=O)c2cccc3c2c(cc2sccc23)C1=O
InChIInChI=1S/C18H16N2O2S/c1-19(2)7-8-20-17(21)13-5-3-4-12-11-6-9-23-15(11)10-14(16(12)13)18(20)22/h3-6,9-10H,7-8H2,1-2H3
InChIKeyREYSHZCZDXUTGJ-UHFFFAOYSA-N
XLogP3.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-(dimethylamino)ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione (CID 11450162) is 3-[2-(dimethylamino)ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione is CN(C)CCN1C(=O)c2cccc3c2c(cc2sccc23)C1=O.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione?
The InChIKey is REYSHZCZDXUTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-19(2)7-8-20-17(21)13-5-3-4-12-11-6-9-23-15(11)10-14(16(12)13)18(20)22/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 3-[2-(dimethylamino)ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione?
3-[2-(dimethylamino)ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione has a molecular weight of 324.41 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione is sourced from PubChem (CID 11450162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).