3-(3,4-dimethoxyphenyl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-8-one

C17H14N2O3S — CID 11370803

IUPAC3-(3,4-dimethoxyphenyl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-8-one
SMILESCOc1ccc(-c2csc3[nH]c(=O)c4cccn4c23)cc1OC
InChIInChI=1S/C17H14N2O3S/c1-21-13-6-5-10(8-14(13)22-2)11-9-23-17-15(11)19-7-3-4-12(19)16(20)18-17/h3-9H,1-2H3,(H,18,20)
InChIKeyQZDLYKJEWZIRPE-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.53
Rot. Bonds3

About 3-(3,4-dimethoxyphenyl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-8-one

3-(3,4-dimethoxyphenyl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-8-one (PubChem CID 11370803) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-8-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-8-one
PubChem CID11370803
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name3-(3,4-dimethoxyphenyl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-8-one
SMILESCOc1ccc(-c2csc3[nH]c(=O)c4cccn4c23)cc1OC
InChIInChI=1S/C17H14N2O3S/c1-21-13-6-5-10(8-14(13)22-2)11-9-23-17-15(11)19-7-3-4-12(19)16(20)18-17/h3-9H,1-2H3,(H,18,20)
InChIKeyQZDLYKJEWZIRPE-UHFFFAOYSA-N
XLogP3.53
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-8-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-8-one (CID 11370803) is 3-(3,4-dimethoxyphenyl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-8-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-8-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-8-one is COc1ccc(-c2csc3[nH]c(=O)c4cccn4c23)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-8-one?
The InChIKey is QZDLYKJEWZIRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-21-13-6-5-10(8-14(13)22-2)11-9-23-17-15(11)19-7-3-4-12(19)16(20)18-17/h3-9H,1-2H3,(H,18,20).
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-8-one?
3-(3,4-dimethoxyphenyl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-8-one has a molecular weight of 326.38 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-8-one is sourced from PubChem (CID 11370803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).