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

C21H19N3OS — CID 59573519

IUPAC2-(3,4-dihydro-2H-chromen-8-yl)-6,12-dimethyl-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESCc1cnc2c(c1)Sc1cc(C)cnc1N2c1cccc2c1OCCC2
InChIInChI=1S/C21H19N3OS/c1-13-9-17-20(22-11-13)24(21-18(26-17)10-14(2)12-23-21)16-7-3-5-15-6-4-8-25-19(15)16/h3,5,7,9-12H,4,6,8H2,1-2H3
InChIKeyLRFUONCHHJYNSC-UHFFFAOYSA-N
MW361.47 g/mol
LogP5.35
Rot. Bonds1

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

2-(3,4-dihydro-2H-chromen-8-yl)-6,12-dimethyl-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (PubChem CID 59573519) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-8-yl)-6,12-dimethyl-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-8-yl)-6,12-dimethyl-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
PubChem CID59573519
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name2-(3,4-dihydro-2H-chromen-8-yl)-6,12-dimethyl-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESCc1cnc2c(c1)Sc1cc(C)cnc1N2c1cccc2c1OCCC2
InChIInChI=1S/C21H19N3OS/c1-13-9-17-20(22-11-13)24(21-18(26-17)10-14(2)12-23-21)16-7-3-5-15-6-4-8-25-19(15)16/h3,5,7,9-12H,4,6,8H2,1-2H3
InChIKeyLRFUONCHHJYNSC-UHFFFAOYSA-N
XLogP5.35
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.47
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3,4-dihydro-2H-chromen-8-yl)-6,12-dimethyl-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 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-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-8-yl)-6,12-dimethyl-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (CID 59573519) is 2-(3,4-dihydro-2H-chromen-8-yl)-6,12-dimethyl-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-8-yl)-6,12-dimethyl-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-8-yl)-6,12-dimethyl-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene is Cc1cnc2c(c1)Sc1cc(C)cnc1N2c1cccc2c1OCCC2.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-8-yl)-6,12-dimethyl-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The InChIKey is LRFUONCHHJYNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-13-9-17-20(22-11-13)24(21-18(26-17)10-14(2)12-23-21)16-7-3-5-15-6-4-8-25-19(15)16/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-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
2-(3,4-dihydro-2H-chromen-8-yl)-6,12-dimethyl-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene has a molecular weight of 361.47 g/mol, XLogP of 5.35, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromen-8-yl)-6,12-dimethyl-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene is sourced from PubChem (CID 59573519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).