18-propan-2-yl-14λ4-thia-8λ6-selena-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,8,14-trioxide

C20H16N2O3SSe — CID 140755099

IUPAC18-propan-2-yl-14λ4-thia-8λ6-selena-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,8,14-trioxide
SMILESCC(C)c1ccc2c(c1)N1c3ncccc3[Se](=O)(=O)c3cccc(c31)S2=O
InChIInChI=1S/C20H16N2O3SSe/c1-12(2)13-8-9-15-14(11-13)22-19-16(26(15)23)5-3-6-17(19)27(24,25)18-7-4-10-21-20(18)22/h3-12H,1-2H3
InChIKeyPXIHVJVWQUAINA-UHFFFAOYSA-N
MW443.39 g/mol
LogP2.89
Rot. Bonds1

About 18-propan-2-yl-14λ4-thia-8λ6-selena-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,8,14-trioxide

18-propan-2-yl-14λ4-thia-8λ6-selena-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,8,14-trioxide (PubChem CID 140755099) has the molecular formula C20H16N2O3SSe and a molecular weight of 443.39 g/mol. Its IUPAC name is 18-propan-2-yl-14λ4-thia-8λ6-selena-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,8,14-trioxide.

Molecular Properties

Compound Name18-propan-2-yl-14λ4-thia-8λ6-selena-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,8,14-trioxide
PubChem CID140755099
Molecular FormulaC20H16N2O3SSe
Molecular Weight443.39 g/mol
Exact Mass444.00
IUPAC Name18-propan-2-yl-14λ4-thia-8λ6-selena-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,8,14-trioxide
SMILESCC(C)c1ccc2c(c1)N1c3ncccc3[Se](=O)(=O)c3cccc(c31)S2=O
InChIInChI=1S/C20H16N2O3SSe/c1-12(2)13-8-9-15-14(11-13)22-19-16(26(15)23)5-3-6-17(19)27(24,25)18-7-4-10-21-20(18)22/h3-12H,1-2H3
InChIKeyPXIHVJVWQUAINA-UHFFFAOYSA-N
XLogP2.89
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 18-propan-2-yl-14λ4-thia-8λ6-selena-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,8,14-trioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 18-propan-2-yl-14λ4-thia-8λ6-selena-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,8,14-trioxide?
The IUPAC name of 18-propan-2-yl-14λ4-thia-8λ6-selena-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,8,14-trioxide (CID 140755099) is 18-propan-2-yl-14λ4-thia-8λ6-selena-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,8,14-trioxide.
What is the SMILES notation for 18-propan-2-yl-14λ4-thia-8λ6-selena-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,8,14-trioxide?
The canonical SMILES for 18-propan-2-yl-14λ4-thia-8λ6-selena-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,8,14-trioxide is CC(C)c1ccc2c(c1)N1c3ncccc3[Se](=O)(=O)c3cccc(c31)S2=O.
What is the InChIKey of 18-propan-2-yl-14λ4-thia-8λ6-selena-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,8,14-trioxide?
The InChIKey is PXIHVJVWQUAINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3SSe/c1-12(2)13-8-9-15-14(11-13)22-19-16(26(15)23)5-3-6-17(19)27(24,25)18-7-4-10-21-20(18)22/h3-12H,1-2H3.
What are the key properties of 18-propan-2-yl-14λ4-thia-8λ6-selena-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,8,14-trioxide?
18-propan-2-yl-14λ4-thia-8λ6-selena-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,8,14-trioxide has a molecular weight of 443.39 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-propan-2-yl-14λ4-thia-8λ6-selena-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,8,14-trioxide is sourced from PubChem (CID 140755099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).