2-(3,4-dihydro-2H-chromen-8-yl)-6,12-dimethyl-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide

C21H19N3O3S — CID 59572388

IUPAC2-(3,4-dihydro-2H-chromen-8-yl)-6,12-dimethyl-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide
SMILESCc1cnc2c(c1)S(=O)(=O)c1cc(C)cnc1N2c1cccc2c1OCCC2
InChIInChI=1S/C21H19N3O3S/c1-13-9-17-20(22-11-13)24(16-7-3-5-15-6-4-8-27-19(15)16)21-18(28(17,25)26)10-14(2)12-23-21/h3,5,7,9-12H,4,6,8H2,1-2H3
InChIKeyOSAGTGKDKZPBJT-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.03
Rot. Bonds1

About 2-(3,4-dihydro-2H-chromen-8-yl)-6,12-dimethyl-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide

2-(3,4-dihydro-2H-chromen-8-yl)-6,12-dimethyl-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide (PubChem CID 59572388) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-8-yl)-6,12-dimethyl-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-8-yl)-6,12-dimethyl-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide
PubChem CID59572388
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name2-(3,4-dihydro-2H-chromen-8-yl)-6,12-dimethyl-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide
SMILESCc1cnc2c(c1)S(=O)(=O)c1cc(C)cnc1N2c1cccc2c1OCCC2
InChIInChI=1S/C21H19N3O3S/c1-13-9-17-20(22-11-13)24(16-7-3-5-15-6-4-8-27-19(15)16)21-18(28(17,25)26)10-14(2)12-23-21/h3,5,7,9-12H,4,6,8H2,1-2H3
InChIKeyOSAGTGKDKZPBJT-UHFFFAOYSA-N
XLogP4.03
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(3,4-dihydro-2H-chromen-8-yl)-6,12-dimethyl-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-8-yl)-6,12-dimethyl-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-8-yl)-6,12-dimethyl-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide (CID 59572388) is 2-(3,4-dihydro-2H-chromen-8-yl)-6,12-dimethyl-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-8-yl)-6,12-dimethyl-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-8-yl)-6,12-dimethyl-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide is Cc1cnc2c(c1)S(=O)(=O)c1cc(C)cnc1N2c1cccc2c1OCCC2.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-8-yl)-6,12-dimethyl-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide?
The InChIKey is OSAGTGKDKZPBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-13-9-17-20(22-11-13)24(16-7-3-5-15-6-4-8-27-19(15)16)21-18(28(17,25)26)10-14(2)12-23-21/h3,5,7,9-12H,4,6,8H2,1-2H3.
What are the key properties of 2-(3,4-dihydro-2H-chromen-8-yl)-6,12-dimethyl-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide?
2-(3,4-dihydro-2H-chromen-8-yl)-6,12-dimethyl-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide has a molecular weight of 393.47 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromen-8-yl)-6,12-dimethyl-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide is sourced from PubChem (CID 59572388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).