4-chloro-11-methyl-7-(2-phenylethenyl)-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene

C18H17ClN2S — CID 123771813

IUPAC4-chloro-11-methyl-7-(2-phenylethenyl)-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene
SMILESCN1CCc2c(c3cc(Cl)sc3n2C=Cc2ccccc2)C1
InChIInChI=1S/C18H17ClN2S/c1-20-9-8-16-15(12-20)14-11-17(19)22-18(14)21(16)10-7-13-5-3-2-4-6-13/h2-7,10-11H,8-9,12H2,1H3
InChIKeySZZLMUTZCOPVFW-UHFFFAOYSA-N
MW328.87 g/mol
LogP4.97
Rot. Bonds2

About 4-chloro-11-methyl-7-(2-phenylethenyl)-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene

4-chloro-11-methyl-7-(2-phenylethenyl)-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene (PubChem CID 123771813) has the molecular formula C18H17ClN2S and a molecular weight of 328.87 g/mol. Its IUPAC name is 4-chloro-11-methyl-7-(2-phenylethenyl)-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene.

Molecular Properties

Compound Name4-chloro-11-methyl-7-(2-phenylethenyl)-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene
PubChem CID123771813
Molecular FormulaC18H17ClN2S
Molecular Weight328.87 g/mol
Exact Mass328.08
IUPAC Name4-chloro-11-methyl-7-(2-phenylethenyl)-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene
SMILESCN1CCc2c(c3cc(Cl)sc3n2C=Cc2ccccc2)C1
InChIInChI=1S/C18H17ClN2S/c1-20-9-8-16-15(12-20)14-11-17(19)22-18(14)21(16)10-7-13-5-3-2-4-6-13/h2-7,10-11H,8-9,12H2,1H3
InChIKeySZZLMUTZCOPVFW-UHFFFAOYSA-N
XLogP4.97
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.87
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-11-methyl-7-(2-phenylethenyl)-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene?
The IUPAC name of 4-chloro-11-methyl-7-(2-phenylethenyl)-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene (CID 123771813) is 4-chloro-11-methyl-7-(2-phenylethenyl)-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene.
What is the SMILES notation for 4-chloro-11-methyl-7-(2-phenylethenyl)-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene?
The canonical SMILES for 4-chloro-11-methyl-7-(2-phenylethenyl)-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene is CN1CCc2c(c3cc(Cl)sc3n2C=Cc2ccccc2)C1.
What is the InChIKey of 4-chloro-11-methyl-7-(2-phenylethenyl)-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene?
The InChIKey is SZZLMUTZCOPVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2S/c1-20-9-8-16-15(12-20)14-11-17(19)22-18(14)21(16)10-7-13-5-3-2-4-6-13/h2-7,10-11H,8-9,12H2,1H3.
What are the key properties of 4-chloro-11-methyl-7-(2-phenylethenyl)-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene?
4-chloro-11-methyl-7-(2-phenylethenyl)-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene has a molecular weight of 328.87 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-11-methyl-7-(2-phenylethenyl)-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene is sourced from PubChem (CID 123771813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).