4-[3-(naphthalen-2-yloxymethyl)phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C24H16N4OS — CID 19573660

IUPAC4-[3-(naphthalen-2-yloxymethyl)phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESc1cc(COc2ccc3ccccc3c2)cc(-c2nc3c4ccsc4ncn3n2)c1
InChIInChI=1S/C24H16N4OS/c1-2-6-18-13-20(9-8-17(18)5-1)29-14-16-4-3-7-19(12-16)22-26-23-21-10-11-30-24(21)25-15-28(23)27-22/h1-13,15H,14H2
InChIKeyYIHJOJPTRLLDBC-UHFFFAOYSA-N
MW408.49 g/mol
LogP5.74
Rot. Bonds4

About 4-[3-(naphthalen-2-yloxymethyl)phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-[3-(naphthalen-2-yloxymethyl)phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 19573660) has the molecular formula C24H16N4OS and a molecular weight of 408.49 g/mol. Its IUPAC name is 4-[3-(naphthalen-2-yloxymethyl)phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-[3-(naphthalen-2-yloxymethyl)phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID19573660
Molecular FormulaC24H16N4OS
Molecular Weight408.49 g/mol
Exact Mass408.10
IUPAC Name4-[3-(naphthalen-2-yloxymethyl)phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESc1cc(COc2ccc3ccccc3c2)cc(-c2nc3c4ccsc4ncn3n2)c1
InChIInChI=1S/C24H16N4OS/c1-2-6-18-13-20(9-8-17(18)5-1)29-14-16-4-3-7-19(12-16)22-26-23-21-10-11-30-24(21)25-15-28(23)27-22/h1-13,15H,14H2
InChIKeyYIHJOJPTRLLDBC-UHFFFAOYSA-N
XLogP5.74
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[3-(naphthalen-2-yloxymethyl)phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Related Compounds

4-[3-[(3-chlorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573800
4-[3-[(2-methoxyphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 135455876
4-[2-[(2,4-difluorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571321
4-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573610
4-[3-[(2,3-dichlorophenoxy)methyl]phenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19582593
10-methyl-4-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19582522
4-(1-methylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573620
4-(2-methylfuran-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571317
1-methyl-5-(10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)pyrazol-4-amine
CID 19573606
10-benzyl-4-(3-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4552845
2-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-c]quinazoline
CID 175738814
4-(4-chloro-1,3-dimethylpyrazol-5-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573611

Frequently Asked Questions

What is the IUPAC name of 4-[3-(naphthalen-2-yloxymethyl)phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-[3-(naphthalen-2-yloxymethyl)phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 19573660) is 4-[3-(naphthalen-2-yloxymethyl)phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-[3-(naphthalen-2-yloxymethyl)phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-[3-(naphthalen-2-yloxymethyl)phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is c1cc(COc2ccc3ccccc3c2)cc(-c2nc3c4ccsc4ncn3n2)c1.
What is the InChIKey of 4-[3-(naphthalen-2-yloxymethyl)phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is YIHJOJPTRLLDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4OS/c1-2-6-18-13-20(9-8-17(18)5-1)29-14-16-4-3-7-19(12-16)22-26-23-21-10-11-30-24(21)25-15-28(23)27-22/h1-13,15H,14H2.
What are the key properties of 4-[3-(naphthalen-2-yloxymethyl)phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-[3-(naphthalen-2-yloxymethyl)phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 408.49 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(naphthalen-2-yloxymethyl)phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 19573660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).