methyl 4-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate

C21H16ClN3O2S — CID 21012237

IUPACmethyl 4-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc3sc(C)c(-c4ccc(Cl)cc4)c23)cc1
InChIInChI=1S/C21H16ClN3O2S/c1-12-17(13-3-7-15(22)8-4-13)18-19(23-11-24-20(18)28-12)25-16-9-5-14(6-10-16)21(26)27-2/h3-11H,1-2H3,(H,23,24,25)
InChIKeyUJQSZFHFSNWMFN-UHFFFAOYSA-N
MW409.90 g/mol
LogP5.85
Rot. Bonds4

About methyl 4-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate

methyl 4-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate (PubChem CID 21012237) has the molecular formula C21H16ClN3O2S and a molecular weight of 409.90 g/mol. Its IUPAC name is methyl 4-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
PubChem CID21012237
Molecular FormulaC21H16ClN3O2S
Molecular Weight409.90 g/mol
Exact Mass409.07
IUPAC Namemethyl 4-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc3sc(C)c(-c4ccc(Cl)cc4)c23)cc1
InChIInChI=1S/C21H16ClN3O2S/c1-12-17(13-3-7-15(22)8-4-13)18-19(23-11-24-20(18)28-12)25-16-9-5-14(6-10-16)21(26)27-2/h3-11H,1-2H3,(H,23,24,25)
InChIKeyUJQSZFHFSNWMFN-UHFFFAOYSA-N
XLogP5.85
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.90
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate (CID 21012237) is methyl 4-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2ncnc3sc(C)c(-c4ccc(Cl)cc4)c23)cc1.
What is the InChIKey of methyl 4-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
The InChIKey is UJQSZFHFSNWMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2S/c1-12-17(13-3-7-15(22)8-4-13)18-19(23-11-24-20(18)28-12)25-16-9-5-14(6-10-16)21(26)27-2/h3-11H,1-2H3,(H,23,24,25).
What are the key properties of methyl 4-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
methyl 4-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate has a molecular weight of 409.90 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 21012237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).