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

C18H17FN2O3S — CID 5007669

IUPACmethyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
SMILESCCC(C(=O)OC)n1cnc2sc(C)c(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C18H17FN2O3S/c1-4-13(18(23)24-3)21-9-20-16-15(17(21)22)14(10(2)25-16)11-5-7-12(19)8-6-11/h5-9,13H,4H2,1-3H3
InChIKeyYWZLBECCDDPRNN-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.70
Rot. Bonds4

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

methyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate (PubChem CID 5007669) has the molecular formula C18H17FN2O3S and a molecular weight of 360.41 g/mol. Its IUPAC name is methyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
PubChem CID5007669
Molecular FormulaC18H17FN2O3S
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC Namemethyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
SMILESCCC(C(=O)OC)n1cnc2sc(C)c(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C18H17FN2O3S/c1-4-13(18(23)24-3)21-9-20-16-15(17(21)22)14(10(2)25-16)11-5-7-12(19)8-6-11/h5-9,13H,4H2,1-3H3
InChIKeyYWZLBECCDDPRNN-UHFFFAOYSA-N
XLogP3.70
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl (2R)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1088939
propyl 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 4625080
benzyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 5007663
(2S)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 2239533
ethyl (2S)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1092046
methyl (2R)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 1167222
methyl (2S)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 1167220
propan-2-yl 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 1088942
N-(2,4-dimethylphenyl)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 4119820
(2S)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 40840666
methyl (2R)-2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
CID 7674415
methyl 3-[[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 7729611

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate?
The IUPAC name of methyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate (CID 5007669) is methyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate.
What is the SMILES notation for methyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate?
The canonical SMILES for methyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate is CCC(C(=O)OC)n1cnc2sc(C)c(-c3ccc(F)cc3)c2c1=O.
What is the InChIKey of methyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate?
The InChIKey is YWZLBECCDDPRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3S/c1-4-13(18(23)24-3)21-9-20-16-15(17(21)22)14(10(2)25-16)11-5-7-12(19)8-6-11/h5-9,13H,4H2,1-3H3.
What are the key properties of methyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate?
methyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate has a molecular weight of 360.41 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate is sourced from PubChem (CID 5007669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).