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

C22H17NO2S — CID 11337319

IUPAC14-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
SMILESCCCCn1c(=O)c2ccc3sc4ccccc4c4ccc(c1=O)c2c34
InChIInChI=1S/C22H17NO2S/c1-2-3-12-23-21(24)15-9-8-14-13-6-4-5-7-17(13)26-18-11-10-16(22(23)25)19(15)20(14)18/h4-11H,2-3,12H2,1H3
InChIKeyDPBUCSNNJACUPE-UHFFFAOYSA-N
MW359.45 g/mol
LogP5.12
Rot. Bonds3

About 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

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 (PubChem CID 11337319) has the molecular formula C22H17NO2S and a molecular weight of 359.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-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
PubChem CID11337319
Molecular FormulaC22H17NO2S
Molecular Weight359.45 g/mol
Exact Mass359.10
IUPAC Name14-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
SMILESCCCCn1c(=O)c2ccc3sc4ccccc4c4ccc(c1=O)c2c34
InChIInChI=1S/C22H17NO2S/c1-2-3-12-23-21(24)15-9-8-14-13-6-4-5-7-17(13)26-18-11-10-16(22(23)25)19(15)20(14)18/h4-11H,2-3,12H2,1H3
InChIKeyDPBUCSNNJACUPE-UHFFFAOYSA-N
XLogP5.12
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.45
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-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 with MolForge

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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-[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
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CID 57713016
14-[3-(Dimethylamino)propyl]-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCn1c(=O)c2ccc3sc4ccccc4c4ccc(c1=O)c2c34.
What is the InChIKey of 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?
The InChIKey is DPBUCSNNJACUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2S/c1-2-3-12-23-21(24)15-9-8-14-13-6-4-5-7-17(13)26-18-11-10-16(22(23)25)19(15)20(14)18/h4-11H,2-3,12H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 359.45 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11337319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).