3-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one

C22H17N3O4S — CID 38966908

IUPAC3-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCOc1cccc(-c2nc(Cn3cnc4c(oc5ccccc54)c3=O)cs2)c1OC
InChIInChI=1S/C22H17N3O4S/c1-27-17-9-5-7-15(19(17)28-2)21-24-13(11-30-21)10-25-12-23-18-14-6-3-4-8-16(14)29-20(18)22(25)26/h3-9,11-12H,10H2,1-2H3
InChIKeyRLIGIJHDQOPDEN-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.33
Rot. Bonds5

About 3-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one

3-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 38966908) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is 3-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID38966908
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Name3-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCOc1cccc(-c2nc(Cn3cnc4c(oc5ccccc54)c3=O)cs2)c1OC
InChIInChI=1S/C22H17N3O4S/c1-27-17-9-5-7-15(19(17)28-2)21-24-13(11-30-21)10-25-12-23-18-14-6-3-4-8-16(14)29-20(18)22(25)26/h3-9,11-12H,10H2,1-2H3
InChIKeyRLIGIJHDQOPDEN-UHFFFAOYSA-N
XLogP4.33
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 38966908) is 3-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one is COc1cccc(-c2nc(Cn3cnc4c(oc5ccccc54)c3=O)cs2)c1OC.
What is the InChIKey of 3-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is RLIGIJHDQOPDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c1-27-17-9-5-7-15(19(17)28-2)21-24-13(11-30-21)10-25-12-23-18-14-6-3-4-8-16(14)29-20(18)22(25)26/h3-9,11-12H,10H2,1-2H3.
What are the key properties of 3-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
3-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 419.46 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 38966908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).