3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one

C20H15FN2O3S2 — CID 8972258

IUPAC3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(F)cc1C(=O)Cn1cnc2scc(-c3ccc(C)s3)c2c1=O
InChIInChI=1S/C20H15FN2O3S2/c1-11-3-6-17(28-11)14-9-27-19-18(14)20(25)23(10-22-19)8-15(24)13-7-12(21)4-5-16(13)26-2/h3-7,9-10H,8H2,1-2H3
InChIKeyYTLDQFZWSPCYPL-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.53
Rot. Bonds5

About 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one

3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 8972258) has the molecular formula C20H15FN2O3S2 and a molecular weight of 414.48 g/mol. Its IUPAC name is 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
PubChem CID8972258
Molecular FormulaC20H15FN2O3S2
Molecular Weight414.48 g/mol
Exact Mass414.05
IUPAC Name3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(F)cc1C(=O)Cn1cnc2scc(-c3ccc(C)s3)c2c1=O
InChIInChI=1S/C20H15FN2O3S2/c1-11-3-6-17(28-11)14-9-27-19-18(14)20(25)23(10-22-19)8-15(24)13-7-12(21)4-5-16(13)26-2/h3-7,9-10H,8H2,1-2H3
InChIKeyYTLDQFZWSPCYPL-UHFFFAOYSA-N
XLogP4.53
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 8782381
3-(3,3-dimethyl-2-oxobutyl)-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 7646356
3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-methylquinazolin-4-one
CID 46484257
3-[2-(4-fluorophenoxy)ethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 7646478
N-[(4-methoxyphenyl)methyl]-2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 17434090
3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one
CID 7875570
N-[(2S)-1-methoxypropan-2-yl]-2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7646454
7-fluoro-3-[2-(2-methoxy-5-methylphenyl)-2-oxoethyl]quinazolin-4-one
CID 47088424
N-methyl-2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenylacetamide
CID 8782327
N-[(2R)-3-methylbutan-2-yl]-2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 8782371
3-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 24584990
N-(4-bromophenyl)-2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 25489074

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one (CID 8972258) is 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one is COc1ccc(F)cc1C(=O)Cn1cnc2scc(-c3ccc(C)s3)c2c1=O.
What is the InChIKey of 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YTLDQFZWSPCYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O3S2/c1-11-3-6-17(28-11)14-9-27-19-18(14)20(25)23(10-22-19)8-15(24)13-7-12(21)4-5-16(13)26-2/h3-7,9-10H,8H2,1-2H3.
What are the key properties of 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one?
3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 414.48 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8972258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).