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

C20H17N3O3S — CID 59572370

IUPAC2-(3,4-dihydro-2H-chromen-8-yl)-6-methyl-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)c1cccnc1N2c1cccc2c1OCCC2
InChIInChI=1S/C20H17N3O3S/c1-13-11-17-20(22-12-13)23(19-16(27(17,24)25)8-3-9-21-19)15-7-2-5-14-6-4-10-26-18(14)15/h2-3,5,7-9,11-12H,4,6,10H2,1H3
InChIKeyWGYMXXGKQNXSCA-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.73
Rot. Bonds1

About 2-(3,4-dihydro-2H-chromen-8-yl)-6-methyl-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-methyl-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 59572370) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-8-yl)-6-methyl-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-methyl-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 CID59572370
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name2-(3,4-dihydro-2H-chromen-8-yl)-6-methyl-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)c1cccnc1N2c1cccc2c1OCCC2
InChIInChI=1S/C20H17N3O3S/c1-13-11-17-20(22-12-13)23(19-16(27(17,24)25)8-3-9-21-19)15-7-2-5-14-6-4-10-26-18(14)15/h2-3,5,7-9,11-12H,4,6,10H2,1H3
InChIKeyWGYMXXGKQNXSCA-UHFFFAOYSA-N
XLogP3.73
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(3,4-dihydro-2H-chromen-8-yl)-6-methyl-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-methyl-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-methyl-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 59572370) is 2-(3,4-dihydro-2H-chromen-8-yl)-6-methyl-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-methyl-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-methyl-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)c1cccnc1N2c1cccc2c1OCCC2.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-8-yl)-6-methyl-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 WGYMXXGKQNXSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-13-11-17-20(22-12-13)23(19-16(27(17,24)25)8-3-9-21-19)15-7-2-5-14-6-4-10-26-18(14)15/h2-3,5,7-9,11-12H,4,6,10H2,1H3.
What are the key properties of 2-(3,4-dihydro-2H-chromen-8-yl)-6-methyl-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-methyl-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 379.44 g/mol, XLogP of 3.73, 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-methyl-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 59572370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).