2-(5-methyl-3,4-dihydro-2H-chromen-8-yl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene

C20H17N3OS — CID 59572304

IUPAC2-(5-methyl-3,4-dihydro-2H-chromen-8-yl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESCc1ccc(N2c3ncccc3Sc3cccnc32)c2c1CCCO2
InChIInChI=1S/C20H17N3OS/c1-13-8-9-15(18-14(13)5-4-12-24-18)23-19-16(6-2-10-21-19)25-17-7-3-11-22-20(17)23/h2-3,6-11H,4-5,12H2,1H3
InChIKeyMXBJAMFKPQTBAN-UHFFFAOYSA-N
MW347.44 g/mol
LogP5.04
Rot. Bonds1

About 2-(5-methyl-3,4-dihydro-2H-chromen-8-yl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene

2-(5-methyl-3,4-dihydro-2H-chromen-8-yl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (PubChem CID 59572304) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-(5-methyl-3,4-dihydro-2H-chromen-8-yl)-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-(5-methyl-3,4-dihydro-2H-chromen-8-yl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
PubChem CID59572304
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC Name2-(5-methyl-3,4-dihydro-2H-chromen-8-yl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESCc1ccc(N2c3ncccc3Sc3cccnc32)c2c1CCCO2
InChIInChI=1S/C20H17N3OS/c1-13-8-9-15(18-14(13)5-4-12-24-18)23-19-16(6-2-10-21-19)25-17-7-3-11-22-20(17)23/h2-3,6-11H,4-5,12H2,1H3
InChIKeyMXBJAMFKPQTBAN-UHFFFAOYSA-N
XLogP5.04
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.44
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(5-methyl-3,4-dihydro-2H-chromen-8-yl)-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-(5-methyl-3,4-dihydro-2H-chromen-8-yl)-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-(5-methyl-3,4-dihydro-2H-chromen-8-yl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (CID 59572304) is 2-(5-methyl-3,4-dihydro-2H-chromen-8-yl)-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-(5-methyl-3,4-dihydro-2H-chromen-8-yl)-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-(5-methyl-3,4-dihydro-2H-chromen-8-yl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene is Cc1ccc(N2c3ncccc3Sc3cccnc32)c2c1CCCO2.
What is the InChIKey of 2-(5-methyl-3,4-dihydro-2H-chromen-8-yl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The InChIKey is MXBJAMFKPQTBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS/c1-13-8-9-15(18-14(13)5-4-12-24-18)23-19-16(6-2-10-21-19)25-17-7-3-11-22-20(17)23/h2-3,6-11H,4-5,12H2,1H3.
What are the key properties of 2-(5-methyl-3,4-dihydro-2H-chromen-8-yl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
2-(5-methyl-3,4-dihydro-2H-chromen-8-yl)-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 347.44 g/mol, XLogP of 5.04, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3,4-dihydro-2H-chromen-8-yl)-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 59572304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).