14-[2-(dimethylamino)ethyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione

C22H18N2O2S — CID 11462972

IUPAC14-[2-(dimethylamino)ethyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione
SMILESCN(C)CCn1c(=O)c2ccc3sc4ccccc4c4ccc(c1=O)c2c34
InChIInChI=1S/C22H18N2O2S/c1-23(2)11-12-24-21(25)15-8-7-14-13-5-3-4-6-17(13)27-18-10-9-16(22(24)26)19(15)20(14)18/h3-10H,11-12H2,1-2H3
InChIKeyBGKVLOZDBCATTP-UHFFFAOYSA-N
MW374.47 g/mol
LogP3.88
Rot. Bonds3

About 14-[2-(dimethylamino)ethyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione

14-[2-(dimethylamino)ethyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione (PubChem CID 11462972) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 14-[2-(dimethylamino)ethyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione.

Molecular Properties

Compound Name14-[2-(dimethylamino)ethyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione
PubChem CID11462972
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC Name14-[2-(dimethylamino)ethyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione
SMILESCN(C)CCn1c(=O)c2ccc3sc4ccccc4c4ccc(c1=O)c2c34
InChIInChI=1S/C22H18N2O2S/c1-23(2)11-12-24-21(25)15-8-7-14-13-5-3-4-6-17(13)27-18-10-9-16(22(24)26)19(15)20(14)18/h3-10H,11-12H2,1-2H3
InChIKeyBGKVLOZDBCATTP-UHFFFAOYSA-N
XLogP3.88
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14-[2-(dimethylamino)ethyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione with MolForge

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Related Compounds

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Wycukpgwkdnqdv-uhfffaoysa-
CID 10854029
Cciltowscjfsnt-uhfffaoysa-
CID 11793154
15-[2-(Dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8,10,12-pentaene-14,16-dione
CID 10358765
14-[3-(Dimethylamino)propyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione
CID 11326698
14-Butyl-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione
CID 11337319

Frequently Asked Questions

What is the IUPAC name of 14-[2-(dimethylamino)ethyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione?
The IUPAC name of 14-[2-(dimethylamino)ethyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione (CID 11462972) is 14-[2-(dimethylamino)ethyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione.
What is the SMILES notation for 14-[2-(dimethylamino)ethyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione?
The canonical SMILES for 14-[2-(dimethylamino)ethyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione is CN(C)CCn1c(=O)c2ccc3sc4ccccc4c4ccc(c1=O)c2c34.
What is the InChIKey of 14-[2-(dimethylamino)ethyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione?
The InChIKey is BGKVLOZDBCATTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S/c1-23(2)11-12-24-21(25)15-8-7-14-13-5-3-4-6-17(13)27-18-10-9-16(22(24)26)19(15)20(14)18/h3-10H,11-12H2,1-2H3.
What are the key properties of 14-[2-(dimethylamino)ethyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione?
14-[2-(dimethylamino)ethyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione has a molecular weight of 374.47 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-(dimethylamino)ethyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione is sourced from PubChem (CID 11462972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).