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

C23H20FN3O2S — CID 27647186

IUPAC2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-phenylpropyl)acetamide
SMILESO=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)NCCCc1ccccc1
InChIInChI=1S/C23H20FN3O2S/c24-18-10-8-17(9-11-18)19-14-30-22-21(19)23(29)27(15-26-22)13-20(28)25-12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,14-15H,4,7,12-13H2,(H,25,28)
InChIKeyRVNDULBCLZLWID-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.01
Rot. Bonds7

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

2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-phenylpropyl)acetamide (PubChem CID 27647186) has the molecular formula C23H20FN3O2S and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-phenylpropyl)acetamide
PubChem CID27647186
Molecular FormulaC23H20FN3O2S
Molecular Weight421.50 g/mol
Exact Mass421.13
IUPAC Name2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-phenylpropyl)acetamide
SMILESO=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)NCCCc1ccccc1
InChIInChI=1S/C23H20FN3O2S/c24-18-10-8-17(9-11-18)19-14-30-22-21(19)23(29)27(15-26-22)13-20(28)25-12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,14-15H,4,7,12-13H2,(H,25,28)
InChIKeyRVNDULBCLZLWID-UHFFFAOYSA-N
XLogP4.01
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 16606754
2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 4809075
N-ethyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 18195144
2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylpropyl)acetamide
CID 7732058
N-benzyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7672416
N-benzyl-N-ethyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 32789194
N-benzyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide
CID 7729488
N-(2-bromophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40913818
2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide
CID 40824148
5-(4-fluorophenyl)-3-[2-oxo-2-(4-propylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 7629294
N-[2-(4-methylphenyl)sulfanylethyl]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 33198151
N-(4-bromophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40824039

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-phenylpropyl)acetamide (CID 27647186) is 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-phenylpropyl)acetamide is O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)NCCCc1ccccc1.
What is the InChIKey of 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-phenylpropyl)acetamide?
The InChIKey is RVNDULBCLZLWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S/c24-18-10-8-17(9-11-18)19-14-30-22-21(19)23(29)27(15-26-22)13-20(28)25-12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,14-15H,4,7,12-13H2,(H,25,28).
What are the key properties of 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-phenylpropyl)acetamide?
2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-phenylpropyl)acetamide has a molecular weight of 421.50 g/mol, XLogP of 4.01, 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-(3-phenylpropyl)acetamide is sourced from PubChem (CID 27647186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).