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

C20H17N3OS — CID 59572854

IUPAC2-(3,4-dihydro-2H-chromen-8-yl)-6-methyl-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESCc1cnc2c(c1)Sc1cccnc1N2c1cccc2c1OCCC2
InChIInChI=1S/C20H17N3OS/c1-13-11-17-20(22-12-13)23(19-16(25-17)8-3-9-21-19)15-7-2-5-14-6-4-10-24-18(14)15/h2-3,5,7-9,11-12H,4,6,10H2,1H3
InChIKeyOMMRMCDZPNXMCF-UHFFFAOYSA-N
MW347.44 g/mol
LogP5.04
Rot. Bonds1

About 2-(3,4-dihydro-2H-chromen-8-yl)-6-methyl-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-methyl-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (PubChem CID 59572854) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-8-yl)-6-methyl-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-methyl-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
PubChem CID59572854
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC Name2-(3,4-dihydro-2H-chromen-8-yl)-6-methyl-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESCc1cnc2c(c1)Sc1cccnc1N2c1cccc2c1OCCC2
InChIInChI=1S/C20H17N3OS/c1-13-11-17-20(22-12-13)23(19-16(25-17)8-3-9-21-19)15-7-2-5-14-6-4-10-24-18(14)15/h2-3,5,7-9,11-12H,4,6,10H2,1H3
InChIKeyOMMRMCDZPNXMCF-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-(3,4-dihydro-2H-chromen-8-yl)-6-methyl-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-methyl-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-methyl-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (CID 59572854) is 2-(3,4-dihydro-2H-chromen-8-yl)-6-methyl-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-methyl-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-methyl-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene is Cc1cnc2c(c1)Sc1cccnc1N2c1cccc2c1OCCC2.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-8-yl)-6-methyl-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The InChIKey is OMMRMCDZPNXMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS/c1-13-11-17-20(22-12-13)23(19-16(25-17)8-3-9-21-19)15-7-2-5-14-6-4-10-24-18(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-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-methyl-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-(3,4-dihydro-2H-chromen-8-yl)-6-methyl-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 59572854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).