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

C24H16FN3O3S — CID 16815555

IUPACN-(3-fluorophenyl)-2-[(4-oxo-3-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2c(oc3ccccc32)c(=O)n1-c1ccccc1)Nc1cccc(F)c1
InChIInChI=1S/C24H16FN3O3S/c25-15-7-6-8-16(13-15)26-20(29)14-32-24-27-21-18-11-4-5-12-19(18)31-22(21)23(30)28(24)17-9-2-1-3-10-17/h1-13H,14H2,(H,26,29)
InChIKeyMMBCBNVYWBVYBM-UHFFFAOYSA-N
MW445.48 g/mol
LogP5.00
Rot. Bonds5

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

N-(3-fluorophenyl)-2-[(4-oxo-3-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 16815555) has the molecular formula C24H16FN3O3S and a molecular weight of 445.48 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[(4-oxo-3-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[(4-oxo-3-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID16815555
Molecular FormulaC24H16FN3O3S
Molecular Weight445.48 g/mol
Exact Mass445.09
IUPAC NameN-(3-fluorophenyl)-2-[(4-oxo-3-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2c(oc3ccccc32)c(=O)n1-c1ccccc1)Nc1cccc(F)c1
InChIInChI=1S/C24H16FN3O3S/c25-15-7-6-8-16(13-15)26-20(29)14-32-24-27-21-18-11-4-5-12-19(18)31-22(21)23(30)28(24)17-9-2-1-3-10-17/h1-13H,14H2,(H,26,29)
InChIKeyMMBCBNVYWBVYBM-UHFFFAOYSA-N
XLogP5.00
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methylphenyl)-2-[(4-oxo-3-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2150441
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
2-[[3-(4-fluorophenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 18559546
2-[[3-(3-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 18559363
N-(3-fluorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 20882378
N-(3,4-dimethylphenyl)-2-[[3-(3,4-dimethylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18559589
2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2150517
N-(3,5-dimethylphenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 20882310
N-(4-methoxyphenyl)-2-[[3-(3-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 20882293
N-(2-methoxyphenyl)-2-[(4-oxo-3-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 20882268
N-(4-fluorophenyl)-2-[[3-(2-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18560293

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[(4-oxo-3-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[(4-oxo-3-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 16815555) is N-(3-fluorophenyl)-2-[(4-oxo-3-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[(4-oxo-3-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[(4-oxo-3-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is O=C(CSc1nc2c(oc3ccccc32)c(=O)n1-c1ccccc1)Nc1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-2-[(4-oxo-3-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is MMBCBNVYWBVYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN3O3S/c25-15-7-6-8-16(13-15)26-20(29)14-32-24-27-21-18-11-4-5-12-19(18)31-22(21)23(30)28(24)17-9-2-1-3-10-17/h1-13H,14H2,(H,26,29).
What are the key properties of N-(3-fluorophenyl)-2-[(4-oxo-3-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(3-fluorophenyl)-2-[(4-oxo-3-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 445.48 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[(4-oxo-3-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 16815555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).