5-benzylsulfanyl-8-methyl-2,4,6,7-tetrazatetracyclo[7.5.0.03,7.010,14]tetradeca-1,3,5,8-tetraene

C18H18N4S — CID 67937285

IUPAC5-benzylsulfanyl-8-methyl-2,4,6,7-tetrazatetracyclo[7.5.0.03,7.010,14]tetradeca-1,3,5,8-tetraene
SMILESCc1c2c(nc3nc(SCc4ccccc4)nn13)C1CCCC21
InChIInChI=1S/C18H18N4S/c1-11-15-13-8-5-9-14(13)16(15)19-17-20-18(21-22(11)17)23-10-12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-10H2,1H3
InChIKeyPYWDITUXRLRLFR-UHFFFAOYSA-N
MW322.44 g/mol
LogP4.09
Rot. Bonds3

About 5-benzylsulfanyl-8-methyl-2,4,6,7-tetrazatetracyclo[7.5.0.03,7.010,14]tetradeca-1,3,5,8-tetraene

5-benzylsulfanyl-8-methyl-2,4,6,7-tetrazatetracyclo[7.5.0.03,7.010,14]tetradeca-1,3,5,8-tetraene (PubChem CID 67937285) has the molecular formula C18H18N4S and a molecular weight of 322.44 g/mol. Its IUPAC name is 5-benzylsulfanyl-8-methyl-2,4,6,7-tetrazatetracyclo[7.5.0.03,7.010,14]tetradeca-1,3,5,8-tetraene.

Molecular Properties

Compound Name5-benzylsulfanyl-8-methyl-2,4,6,7-tetrazatetracyclo[7.5.0.03,7.010,14]tetradeca-1,3,5,8-tetraene
PubChem CID67937285
Molecular FormulaC18H18N4S
Molecular Weight322.44 g/mol
Exact Mass322.13
IUPAC Name5-benzylsulfanyl-8-methyl-2,4,6,7-tetrazatetracyclo[7.5.0.03,7.010,14]tetradeca-1,3,5,8-tetraene
SMILESCc1c2c(nc3nc(SCc4ccccc4)nn13)C1CCCC21
InChIInChI=1S/C18H18N4S/c1-11-15-13-8-5-9-14(13)16(15)19-17-20-18(21-22(11)17)23-10-12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-10H2,1H3
InChIKeyPYWDITUXRLRLFR-UHFFFAOYSA-N
XLogP4.09
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-8-methyl-2,4,6,7-tetrazatetracyclo[7.5.0.03,7.010,14]tetradeca-1,3,5,8-tetraene?
The IUPAC name of 5-benzylsulfanyl-8-methyl-2,4,6,7-tetrazatetracyclo[7.5.0.03,7.010,14]tetradeca-1,3,5,8-tetraene (CID 67937285) is 5-benzylsulfanyl-8-methyl-2,4,6,7-tetrazatetracyclo[7.5.0.03,7.010,14]tetradeca-1,3,5,8-tetraene.
What is the SMILES notation for 5-benzylsulfanyl-8-methyl-2,4,6,7-tetrazatetracyclo[7.5.0.03,7.010,14]tetradeca-1,3,5,8-tetraene?
The canonical SMILES for 5-benzylsulfanyl-8-methyl-2,4,6,7-tetrazatetracyclo[7.5.0.03,7.010,14]tetradeca-1,3,5,8-tetraene is Cc1c2c(nc3nc(SCc4ccccc4)nn13)C1CCCC21.
What is the InChIKey of 5-benzylsulfanyl-8-methyl-2,4,6,7-tetrazatetracyclo[7.5.0.03,7.010,14]tetradeca-1,3,5,8-tetraene?
The InChIKey is PYWDITUXRLRLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4S/c1-11-15-13-8-5-9-14(13)16(15)19-17-20-18(21-22(11)17)23-10-12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-10H2,1H3.
What are the key properties of 5-benzylsulfanyl-8-methyl-2,4,6,7-tetrazatetracyclo[7.5.0.03,7.010,14]tetradeca-1,3,5,8-tetraene?
5-benzylsulfanyl-8-methyl-2,4,6,7-tetrazatetracyclo[7.5.0.03,7.010,14]tetradeca-1,3,5,8-tetraene has a molecular weight of 322.44 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-8-methyl-2,4,6,7-tetrazatetracyclo[7.5.0.03,7.010,14]tetradeca-1,3,5,8-tetraene is sourced from PubChem (CID 67937285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).