N-(2,6-diethylphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide

C25H24FN3O2S — CID 44639432

IUPACN-(2,6-diethylphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
SMILESCCc1cccc(CC)c1NC(=O)C(C)n1cnc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C25H24FN3O2S/c1-4-16-7-6-8-17(5-2)22(16)28-23(30)15(3)29-14-27-24-21(25(29)31)20(13-32-24)18-9-11-19(26)12-10-18/h6-15H,4-5H2,1-3H3,(H,28,30)
InChIKeyXMEDPOZRYKRFDJ-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.59
Rot. Bonds6

About N-(2,6-diethylphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide

N-(2,6-diethylphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide (PubChem CID 44639432) has the molecular formula C25H24FN3O2S and a molecular weight of 449.55 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
PubChem CID44639432
Molecular FormulaC25H24FN3O2S
Molecular Weight449.55 g/mol
Exact Mass449.16
IUPAC NameN-(2,6-diethylphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
SMILESCCc1cccc(CC)c1NC(=O)C(C)n1cnc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C25H24FN3O2S/c1-4-16-7-6-8-17(5-2)22(16)28-23(30)15(3)29-14-27-24-21(25(29)31)20(13-32-24)18-9-11-19(26)12-10-18/h6-15H,4-5H2,1-3H3,(H,28,30)
InChIKeyXMEDPOZRYKRFDJ-UHFFFAOYSA-N
XLogP5.59
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,6-diethylphenyl)propanamide
CID 44639428
(2S)-N-(4-ethoxyphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 40842452
N-(2-chlorophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 16805574
N-(4-methylphenyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 4081823
2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenylpropanamide
CID 4070073
benzyl (2S)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1192569
(2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-ethoxyphenyl)propanamide
CID 40840671
N-(3-chloro-2-methylphenyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639464
N-(2,5-dimethylphenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44638132
N-(2-methoxyphenyl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 44638161
(2R)-N-(2,3-dimethylphenyl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 7710373
N-(2,5-dichlorophenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639198

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The IUPAC name of N-(2,6-diethylphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide (CID 44639432) is N-(2,6-diethylphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The canonical SMILES for N-(2,6-diethylphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide is CCc1cccc(CC)c1NC(=O)C(C)n1cnc2scc(-c3ccc(F)cc3)c2c1=O.
What is the InChIKey of N-(2,6-diethylphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The InChIKey is XMEDPOZRYKRFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2S/c1-4-16-7-6-8-17(5-2)22(16)28-23(30)15(3)29-14-27-24-21(25(29)31)20(13-32-24)18-9-11-19(26)12-10-18/h6-15H,4-5H2,1-3H3,(H,28,30).
What are the key properties of N-(2,6-diethylphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
N-(2,6-diethylphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide has a molecular weight of 449.55 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 44639432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).