methyl 3-[[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate

C22H17FN2O3S — CID 7729611

IUPACmethyl 3-[[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2cnc3sc(C)c(-c4ccc(F)cc4)c3c2=O)c1
InChIInChI=1S/C22H17FN2O3S/c1-13-18(15-6-8-17(23)9-7-15)19-20(29-13)24-12-25(21(19)26)11-14-4-3-5-16(10-14)22(27)28-2/h3-10,12H,11H2,1-2H3
InChIKeyOMASNCYNOVIPPA-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.41
Rot. Bonds4

About methyl 3-[[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate

methyl 3-[[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate (PubChem CID 7729611) has the molecular formula C22H17FN2O3S and a molecular weight of 408.45 g/mol. Its IUPAC name is methyl 3-[[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
PubChem CID7729611
Molecular FormulaC22H17FN2O3S
Molecular Weight408.45 g/mol
Exact Mass408.09
IUPAC Namemethyl 3-[[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2cnc3sc(C)c(-c4ccc(F)cc4)c3c2=O)c1
InChIInChI=1S/C22H17FN2O3S/c1-13-18(15-6-8-17(23)9-7-15)19-20(29-13)24-12-25(21(19)26)11-14-4-3-5-16(10-14)22(27)28-2/h3-10,12H,11H2,1-2H3
InChIKeyOMASNCYNOVIPPA-UHFFFAOYSA-N
XLogP4.41
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate with MolForge

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Related Compounds

propan-2-yl 3-[[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 40842673
propan-2-yl 3-[(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 7729770
methyl 3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 7729614
2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide
CID 40824148
methyl 3-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 44638645
propan-2-yl 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 1088942
3-benzyl-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one
CID 1194097
2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylphenyl)acetamide
CID 7574887
propan-2-yl 4-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 1193234
ethyl 3-[[2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883728
N-(4-fluorophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 2792734
methyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 5007669

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate (CID 7729611) is methyl 3-[[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate is COC(=O)c1cccc(Cn2cnc3sc(C)c(-c4ccc(F)cc4)c3c2=O)c1.
What is the InChIKey of methyl 3-[[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate?
The InChIKey is OMASNCYNOVIPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O3S/c1-13-18(15-6-8-17(23)9-7-15)19-20(29-13)24-12-25(21(19)26)11-14-4-3-5-16(10-14)22(27)28-2/h3-10,12H,11H2,1-2H3.
What are the key properties of methyl 3-[[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate?
methyl 3-[[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate has a molecular weight of 408.45 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate is sourced from PubChem (CID 7729611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).