5-(4-methoxyphenyl)-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene

C20H19N3OS — CID 90684349

IUPAC5-(4-methoxyphenyl)-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene
SMILESCOc1ccc(C2NNC3c4cc(-c5cccnc5)sc4CC23)cc1
InChIInChI=1S/C20H19N3OS/c1-24-14-6-4-12(5-7-14)19-16-10-18-15(20(16)23-22-19)9-17(25-18)13-3-2-8-21-11-13/h2-9,11,16,19-20,22-23H,10H2,1H3
InChIKeyQCFYTNXYXLKFLO-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.88
Rot. Bonds3

About 5-(4-methoxyphenyl)-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene

5-(4-methoxyphenyl)-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene (PubChem CID 90684349) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene
PubChem CID90684349
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name5-(4-methoxyphenyl)-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene
SMILESCOc1ccc(C2NNC3c4cc(-c5cccnc5)sc4CC23)cc1
InChIInChI=1S/C20H19N3OS/c1-24-14-6-4-12(5-7-14)19-16-10-18-15(20(16)23-22-19)9-17(25-18)13-3-2-8-21-11-13/h2-9,11,16,19-20,22-23H,10H2,1H3
InChIKeyQCFYTNXYXLKFLO-UHFFFAOYSA-N
XLogP3.88
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene?
The IUPAC name of 5-(4-methoxyphenyl)-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene (CID 90684349) is 5-(4-methoxyphenyl)-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene.
What is the SMILES notation for 5-(4-methoxyphenyl)-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene?
The canonical SMILES for 5-(4-methoxyphenyl)-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene is COc1ccc(C2NNC3c4cc(-c5cccnc5)sc4CC23)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene?
The InChIKey is QCFYTNXYXLKFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-24-14-6-4-12(5-7-14)19-16-10-18-15(20(16)23-22-19)9-17(25-18)13-3-2-8-21-11-13/h2-9,11,16,19-20,22-23H,10H2,1H3.
What are the key properties of 5-(4-methoxyphenyl)-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene?
5-(4-methoxyphenyl)-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene has a molecular weight of 349.46 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene is sourced from PubChem (CID 90684349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).