2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-phenylbutan-2-yl)acetamide

C24H22FN3O2S — CID 4809075

IUPAC2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-phenylbutan-2-yl)acetamide
SMILESCC(CCc1ccccc1)NC(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C24H22FN3O2S/c1-16(7-8-17-5-3-2-4-6-17)27-21(29)13-28-15-26-23-22(24(28)30)20(14-31-23)18-9-11-19(25)12-10-18/h2-6,9-12,14-16H,7-8,13H2,1H3,(H,27,29)
InChIKeyQJLCDOVQGVKLAB-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.40
Rot. Bonds7

About 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-phenylbutan-2-yl)acetamide

2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-phenylbutan-2-yl)acetamide (PubChem CID 4809075) has the molecular formula C24H22FN3O2S and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-phenylbutan-2-yl)acetamide
PubChem CID4809075
Molecular FormulaC24H22FN3O2S
Molecular Weight435.52 g/mol
Exact Mass435.14
IUPAC Name2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-phenylbutan-2-yl)acetamide
SMILESCC(CCc1ccccc1)NC(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C24H22FN3O2S/c1-16(7-8-17-5-3-2-4-6-17)27-21(29)13-28-15-26-23-22(24(28)30)20(14-31-23)18-9-11-19(25)12-10-18/h2-6,9-12,14-16H,7-8,13H2,1H3,(H,27,29)
InChIKeyQJLCDOVQGVKLAB-UHFFFAOYSA-N
XLogP4.40
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-butan-2-yl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7629298
2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 17455120
2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-phenylpropyl)acetamide
CID 27647186
2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylpropyl)acetamide
CID 7732058
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 7629205
N-[2,6-di(propan-2-yl)phenyl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 26675629
N-ethyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 18195144
N-benzyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide
CID 7729488
N-benzyl-N-ethyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 32789194
5-(4-fluorophenyl)-3-[2-oxo-2-(4-propylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 7629294
N-benzyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7672416
2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 41040835

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-phenylbutan-2-yl)acetamide?
The IUPAC name of 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-phenylbutan-2-yl)acetamide (CID 4809075) is 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-phenylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-phenylbutan-2-yl)acetamide?
The canonical SMILES for 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-phenylbutan-2-yl)acetamide is CC(CCc1ccccc1)NC(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O.
What is the InChIKey of 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-phenylbutan-2-yl)acetamide?
The InChIKey is QJLCDOVQGVKLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2S/c1-16(7-8-17-5-3-2-4-6-17)27-21(29)13-28-15-26-23-22(24(28)30)20(14-31-23)18-9-11-19(25)12-10-18/h2-6,9-12,14-16H,7-8,13H2,1H3,(H,27,29).
What are the key properties of 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-phenylbutan-2-yl)acetamide?
2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-phenylbutan-2-yl)acetamide has a molecular weight of 435.52 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 4809075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).