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

C25H18FN3O3S — CID 2151592

IUPACN-(4-fluorophenyl)-2-[[3-(3-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1cccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3c(oc4ccccc43)c2=O)c1
InChIInChI=1S/C25H18FN3O3S/c1-15-5-4-6-18(13-15)29-24(31)23-22(19-7-2-3-8-20(19)32-23)28-25(29)33-14-21(30)27-17-11-9-16(26)10-12-17/h2-13H,14H2,1H3,(H,27,30)
InChIKeyWLCUPVDUFGZULQ-UHFFFAOYSA-N
MW459.50 g/mol
LogP5.31
Rot. Bonds5

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

N-(4-fluorophenyl)-2-[[3-(3-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 2151592) has the molecular formula C25H18FN3O3S and a molecular weight of 459.50 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[3-(3-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[3-(3-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID2151592
Molecular FormulaC25H18FN3O3S
Molecular Weight459.50 g/mol
Exact Mass459.11
IUPAC NameN-(4-fluorophenyl)-2-[[3-(3-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1cccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3c(oc4ccccc43)c2=O)c1
InChIInChI=1S/C25H18FN3O3S/c1-15-5-4-6-18(13-15)29-24(31)23-22(19-7-2-3-8-20(19)32-23)28-25(29)33-14-21(30)27-17-11-9-16(26)10-12-17/h2-13H,14H2,1H3,(H,27,30)
InChIKeyWLCUPVDUFGZULQ-UHFFFAOYSA-N
XLogP5.31
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methoxyphenyl)-2-[[3-(3-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 20882293
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
2-[[3-(3-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 18559363
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-(2-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18560293
N-(3-fluorophenyl)-2-[(4-oxo-3-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 16815555
N-(3,4-dimethylphenyl)-2-[[3-(3,4-dimethylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18559589
N-(3,5-dimethylphenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 20882310
N-(4-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 16801084
2-[(3-methyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 20882387
N-(2-methoxyphenyl)-2-[(4-oxo-3-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 20882268

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[[3-(3-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[[3-(3-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 2151592) is N-(4-fluorophenyl)-2-[[3-(3-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[[3-(3-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[3-(3-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is Cc1cccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3c(oc4ccccc43)c2=O)c1.
What is the InChIKey of N-(4-fluorophenyl)-2-[[3-(3-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is WLCUPVDUFGZULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O3S/c1-15-5-4-6-18(13-15)29-24(31)23-22(19-7-2-3-8-20(19)32-23)28-25(29)33-14-21(30)27-17-11-9-16(26)10-12-17/h2-13H,14H2,1H3,(H,27,30).
What are the key properties of N-(4-fluorophenyl)-2-[[3-(3-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(4-fluorophenyl)-2-[[3-(3-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 459.50 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[[3-(3-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2151592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).