2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide

C23H22FN3O4S — CID 2150517

IUPAC2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
SMILESCCOCCCn1c(SCC(=O)Nc2cccc(F)c2)nc2c(oc3ccccc32)c1=O
InChIInChI=1S/C23H22FN3O4S/c1-2-30-12-6-11-27-22(29)21-20(17-9-3-4-10-18(17)31-21)26-23(27)32-14-19(28)25-16-8-5-7-15(24)13-16/h3-5,7-10,13H,2,6,11-12,14H2,1H3,(H,25,28)
InChIKeyVUMZDVAOMDBQKR-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.44
Rot. Bonds9

About 2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide

2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide (PubChem CID 2150517) has the molecular formula C23H22FN3O4S and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
PubChem CID2150517
Molecular FormulaC23H22FN3O4S
Molecular Weight455.51 g/mol
Exact Mass455.13
IUPAC Name2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
SMILESCCOCCCn1c(SCC(=O)Nc2cccc(F)c2)nc2c(oc3ccccc32)c1=O
InChIInChI=1S/C23H22FN3O4S/c1-2-30-12-6-11-27-22(29)21-20(17-9-3-4-10-18(17)31-21)26-23(27)32-14-19(28)25-16-8-5-7-15(24)13-16/h3-5,7-10,13H,2,6,11-12,14H2,1H3,(H,25,28)
InChIKeyVUMZDVAOMDBQKR-UHFFFAOYSA-N
XLogP4.44
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 20882378
2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 7863485
N-(3-fluorophenyl)-2-[(4-oxo-3-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 16815555
2-[(3-butyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 18578941
N-(4-ethoxyphenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 18579138
2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 7386259
2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-propan-2-ylphenyl)acetamide
CID 41378392
N-[(4-fluorophenyl)methyl]-2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18579187
2-[(3-benzyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 20882336
2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 18579147
N-(3-fluorophenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575276
N-(2-ethylphenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7386279

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide (CID 2150517) is 2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide is CCOCCCn1c(SCC(=O)Nc2cccc(F)c2)nc2c(oc3ccccc32)c1=O.
What is the InChIKey of 2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
The InChIKey is VUMZDVAOMDBQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4S/c1-2-30-12-6-11-27-22(29)21-20(17-9-3-4-10-18(17)31-21)26-23(27)32-14-19(28)25-16-8-5-7-15(24)13-16/h3-5,7-10,13H,2,6,11-12,14H2,1H3,(H,25,28).
What are the key properties of 2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide has a molecular weight of 455.51 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 2150517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).