12-(2-methoxyphenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene

C14H16N4OS — CID 82047977

IUPAC12-(2-methoxyphenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene
SMILESCOc1ccccc1-c1nnc2n1NC1CCCC1S2
InChIInChI=1S/C14H16N4OS/c1-19-11-7-3-2-5-9(11)13-15-16-14-18(13)17-10-6-4-8-12(10)20-14/h2-3,5,7,10,12,17H,4,6,8H2,1H3
InChIKeyCFWZYVWFLZRNER-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.52
Rot. Bonds2

About 12-(2-methoxyphenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene

12-(2-methoxyphenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene (PubChem CID 82047977) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 12-(2-methoxyphenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene.

Molecular Properties

Compound Name12-(2-methoxyphenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene
PubChem CID82047977
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name12-(2-methoxyphenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene
SMILESCOc1ccccc1-c1nnc2n1NC1CCCC1S2
InChIInChI=1S/C14H16N4OS/c1-19-11-7-3-2-5-9(11)13-15-16-14-18(13)17-10-6-4-8-12(10)20-14/h2-3,5,7,10,12,17H,4,6,8H2,1H3
InChIKeyCFWZYVWFLZRNER-UHFFFAOYSA-N
XLogP2.52
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-(2-methoxyphenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene?
The IUPAC name of 12-(2-methoxyphenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene (CID 82047977) is 12-(2-methoxyphenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene.
What is the SMILES notation for 12-(2-methoxyphenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene?
The canonical SMILES for 12-(2-methoxyphenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene is COc1ccccc1-c1nnc2n1NC1CCCC1S2.
What is the InChIKey of 12-(2-methoxyphenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene?
The InChIKey is CFWZYVWFLZRNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-19-11-7-3-2-5-9(11)13-15-16-14-18(13)17-10-6-4-8-12(10)20-14/h2-3,5,7,10,12,17H,4,6,8H2,1H3.
What are the key properties of 12-(2-methoxyphenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene?
12-(2-methoxyphenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene has a molecular weight of 288.38 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-methoxyphenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene is sourced from PubChem (CID 82047977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).