methyl 4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate

C21H24N3O4S+ — CID 9281009

IUPACmethyl 4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2nc(C[NH+]3CCOCC3)nc3sc(C)c(C)c23)cc1
InChIInChI=1S/C21H23N3O4S/c1-13-14(2)29-20-18(13)19(22-17(23-20)12-24-8-10-27-11-9-24)28-16-6-4-15(5-7-16)21(25)26-3/h4-7H,8-12H2,1-3H3/p+1
InChIKeyDUCGWQDFFGXGRE-UHFFFAOYSA-O
MW414.51 g/mol
LogP2.30
Rot. Bonds5

About methyl 4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate

methyl 4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate (PubChem CID 9281009) has the molecular formula C21H24N3O4S+ and a molecular weight of 414.51 g/mol. Its IUPAC name is methyl 4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate
PubChem CID9281009
Molecular FormulaC21H24N3O4S+
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC Namemethyl 4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2nc(C[NH+]3CCOCC3)nc3sc(C)c(C)c23)cc1
InChIInChI=1S/C21H23N3O4S/c1-13-14(2)29-20-18(13)19(22-17(23-20)12-24-8-10-27-11-9-24)28-16-6-4-15(5-7-16)21(25)26-3/h4-7H,8-12H2,1-3H3/p+1
InChIKeyDUCGWQDFFGXGRE-UHFFFAOYSA-O
XLogP2.30
TPSA74.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate?
The IUPAC name of methyl 4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate (CID 9281009) is methyl 4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate?
The canonical SMILES for methyl 4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate is COC(=O)c1ccc(Oc2nc(C[NH+]3CCOCC3)nc3sc(C)c(C)c23)cc1.
What is the InChIKey of methyl 4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate?
The InChIKey is DUCGWQDFFGXGRE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23N3O4S/c1-13-14(2)29-20-18(13)19(22-17(23-20)12-24-8-10-27-11-9-24)28-16-6-4-15(5-7-16)21(25)26-3/h4-7H,8-12H2,1-3H3/p+1.
What are the key properties of methyl 4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate?
methyl 4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate has a molecular weight of 414.51 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate is sourced from PubChem (CID 9281009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).