methyl 4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate

C23H20N2O3S — CID 992641

IUPACmethyl 4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnc3scc(-c4ccc(C)c(C)c4)c3c2=O)cc1
InChIInChI=1S/C23H20N2O3S/c1-14-4-7-18(10-15(14)2)19-12-29-21-20(19)22(26)25(13-24-21)11-16-5-8-17(9-6-16)23(27)28-3/h4-10,12-13H,11H2,1-3H3
InChIKeyCSKHFUYCQPOLJN-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.58
Rot. Bonds4

About methyl 4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate

methyl 4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate (PubChem CID 992641) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is methyl 4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
PubChem CID992641
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Namemethyl 4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnc3scc(-c4ccc(C)c(C)c4)c3c2=O)cc1
InChIInChI=1S/C23H20N2O3S/c1-14-4-7-18(10-15(14)2)19-12-29-21-20(19)22(26)25(13-24-21)11-16-5-8-17(9-6-16)23(27)28-3/h4-10,12-13H,11H2,1-3H3
InChIKeyCSKHFUYCQPOLJN-UHFFFAOYSA-N
XLogP4.58
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate (CID 992641) is methyl 4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate is COC(=O)c1ccc(Cn2cnc3scc(-c4ccc(C)c(C)c4)c3c2=O)cc1.
What is the InChIKey of methyl 4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate?
The InChIKey is CSKHFUYCQPOLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-14-4-7-18(10-15(14)2)19-12-29-21-20(19)22(26)25(13-24-21)11-16-5-8-17(9-6-16)23(27)28-3/h4-10,12-13H,11H2,1-3H3.
What are the key properties of methyl 4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate?
methyl 4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate has a molecular weight of 404.49 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate is sourced from PubChem (CID 992641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).