3-(2,4-dichlorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene

C20H20Cl2N2S — CID 22735637

IUPAC3-(2,4-dichlorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
SMILESClc1ccc(-c2cc3c4c(c2)C2CNCCC2N4CCCS3)c(Cl)c1
InChIInChI=1S/C20H20Cl2N2S/c21-13-2-3-14(17(22)10-13)12-8-15-16-11-23-5-4-18(16)24-6-1-7-25-19(9-12)20(15)24/h2-3,8-10,16,18,23H,1,4-7,11H2
InChIKeyIAPOBLNNCBXVFF-UHFFFAOYSA-N
MW391.37 g/mol
LogP5.42
Rot. Bonds1

About 3-(2,4-dichlorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene

3-(2,4-dichlorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (PubChem CID 22735637) has the molecular formula C20H20Cl2N2S and a molecular weight of 391.37 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
PubChem CID22735637
Molecular FormulaC20H20Cl2N2S
Molecular Weight391.37 g/mol
Exact Mass390.07
IUPAC Name3-(2,4-dichlorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
SMILESClc1ccc(-c2cc3c4c(c2)C2CNCCC2N4CCCS3)c(Cl)c1
InChIInChI=1S/C20H20Cl2N2S/c21-13-2-3-14(17(22)10-13)12-8-15-16-11-23-5-4-18(16)24-6-1-7-25-19(9-12)20(15)24/h2-3,8-10,16,18,23H,1,4-7,11H2
InChIKeyIAPOBLNNCBXVFF-UHFFFAOYSA-N
XLogP5.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.37
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The IUPAC name of 3-(2,4-dichlorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (CID 22735637) is 3-(2,4-dichlorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The canonical SMILES for 3-(2,4-dichlorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is Clc1ccc(-c2cc3c4c(c2)C2CNCCC2N4CCCS3)c(Cl)c1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The InChIKey is IAPOBLNNCBXVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2S/c21-13-2-3-14(17(22)10-13)12-8-15-16-11-23-5-4-18(16)24-6-1-7-25-19(9-12)20(15)24/h2-3,8-10,16,18,23H,1,4-7,11H2.
What are the key properties of 3-(2,4-dichlorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
3-(2,4-dichlorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene has a molecular weight of 391.37 g/mol, XLogP of 5.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is sourced from PubChem (CID 22735637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).