2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide

C24H22FN3O3S — CID 18579248

IUPAC2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C2CCCC2)cc1F
InChIInChI=1S/C24H22FN3O3S/c1-14-10-11-15(12-18(14)25)26-20(29)13-32-24-27-21-17-8-4-5-9-19(17)31-22(21)23(30)28(24)16-6-2-3-7-16/h4-5,8-12,16H,2-3,6-7,13H2,1H3,(H,26,29)
InChIKeyWNNQIRYDKBXMOP-UHFFFAOYSA-N
MW451.52 g/mol
LogP5.44
Rot. Bonds5

About 2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide

2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide (PubChem CID 18579248) has the molecular formula C24H22FN3O3S and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
PubChem CID18579248
Molecular FormulaC24H22FN3O3S
Molecular Weight451.52 g/mol
Exact Mass451.14
IUPAC Name2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C2CCCC2)cc1F
InChIInChI=1S/C24H22FN3O3S/c1-14-10-11-15(12-18(14)25)26-20(29)13-32-24-27-21-17-8-4-5-9-19(17)31-22(21)23(30)28(24)16-6-2-3-7-16/h4-5,8-12,16H,2-3,6-7,13H2,1H3,(H,26,29)
InChIKeyWNNQIRYDKBXMOP-UHFFFAOYSA-N
XLogP5.44
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 18579243
N-(3-fluoro-4-methylphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 665555
ethyl 2-[[2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 16832645
N-[(4-chlorophenyl)methyl]-2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 18579272
N-(3,4-dimethylphenyl)-2-[[3-(3,4-dimethylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18559589
N-(4-fluorophenyl)-2-[[3-(2-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18560293
2-[(3-methyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 20882387
2-[[3-(4-fluorophenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 18559546
N-(4-fluorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 20882278
N-(4-fluorophenyl)-2-[[3-(3-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2151592
N-(3-methylphenyl)-2-[(4-oxo-3-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2150441
N-(3-fluorophenyl)-2-[(4-oxo-3-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 16815555

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide?
The IUPAC name of 2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide (CID 18579248) is 2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C2CCCC2)cc1F.
What is the InChIKey of 2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide?
The InChIKey is WNNQIRYDKBXMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3S/c1-14-10-11-15(12-18(14)25)26-20(29)13-32-24-27-21-17-8-4-5-9-19(17)31-22(21)23(30)28(24)16-6-2-3-7-16/h4-5,8-12,16H,2-3,6-7,13H2,1H3,(H,26,29).
What are the key properties of 2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide?
2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide has a molecular weight of 451.52 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 18579248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).