3-(naphthalen-1-ylmethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene

C22H21NS — CID 90442565

IUPAC3-(naphthalen-1-ylmethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene
SMILESC1=CC(Cc2cccc3ccccc23)c2c1sc1c2CCNCC1
InChIInChI=1S/C22H21NS/c1-2-7-18-15(4-1)5-3-6-16(18)14-17-8-9-21-22(17)19-10-12-23-13-11-20(19)24-21/h1-9,17,23H,10-14H2
InChIKeyVSTIIMIQBCNHDP-UHFFFAOYSA-N
MW331.48 g/mol
LogP4.94
Rot. Bonds2

About 3-(naphthalen-1-ylmethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene

3-(naphthalen-1-ylmethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene (PubChem CID 90442565) has the molecular formula C22H21NS and a molecular weight of 331.48 g/mol. Its IUPAC name is 3-(naphthalen-1-ylmethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene.

Molecular Properties

Compound Name3-(naphthalen-1-ylmethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene
PubChem CID90442565
Molecular FormulaC22H21NS
Molecular Weight331.48 g/mol
Exact Mass331.14
IUPAC Name3-(naphthalen-1-ylmethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene
SMILESC1=CC(Cc2cccc3ccccc23)c2c1sc1c2CCNCC1
InChIInChI=1S/C22H21NS/c1-2-7-18-15(4-1)5-3-6-16(18)14-17-8-9-21-22(17)19-10-12-23-13-11-20(19)24-21/h1-9,17,23H,10-14H2
InChIKeyVSTIIMIQBCNHDP-UHFFFAOYSA-N
XLogP4.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-1-ylmethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene?
The IUPAC name of 3-(naphthalen-1-ylmethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene (CID 90442565) is 3-(naphthalen-1-ylmethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene.
What is the SMILES notation for 3-(naphthalen-1-ylmethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene?
The canonical SMILES for 3-(naphthalen-1-ylmethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene is C1=CC(Cc2cccc3ccccc23)c2c1sc1c2CCNCC1.
What is the InChIKey of 3-(naphthalen-1-ylmethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene?
The InChIKey is VSTIIMIQBCNHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NS/c1-2-7-18-15(4-1)5-3-6-16(18)14-17-8-9-21-22(17)19-10-12-23-13-11-20(19)24-21/h1-9,17,23H,10-14H2.
What are the key properties of 3-(naphthalen-1-ylmethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene?
3-(naphthalen-1-ylmethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene has a molecular weight of 331.48 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-1-ylmethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene is sourced from PubChem (CID 90442565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).