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

C21H18FN3O4S — CID 20882378

IUPACN-(3-fluorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOCCn1c(SCC(=O)Nc2cccc(F)c2)nc2c(oc3ccccc32)c1=O
InChIInChI=1S/C21H18FN3O4S/c1-28-10-9-25-20(27)19-18(15-7-2-3-8-16(15)29-19)24-21(25)30-12-17(26)23-14-6-4-5-13(22)11-14/h2-8,11H,9-10,12H2,1H3,(H,23,26)
InChIKeyGGSIIJMMVPTTDG-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.66
Rot. Bonds7

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

N-(3-fluorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 20882378) has the molecular formula C21H18FN3O4S and a molecular weight of 427.46 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID20882378
Molecular FormulaC21H18FN3O4S
Molecular Weight427.46 g/mol
Exact Mass427.10
IUPAC NameN-(3-fluorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOCCn1c(SCC(=O)Nc2cccc(F)c2)nc2c(oc3ccccc32)c1=O
InChIInChI=1S/C21H18FN3O4S/c1-28-10-9-25-20(27)19-18(15-7-2-3-8-16(15)29-19)24-21(25)30-12-17(26)23-14-6-4-5-13(22)11-14/h2-8,11H,9-10,12H2,1H3,(H,23,26)
InChIKeyGGSIIJMMVPTTDG-UHFFFAOYSA-N
XLogP3.66
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2150517
N-(2-chlorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2150502
N-(3-fluorophenyl)-2-[(4-oxo-3-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 16815555
2-[(3-benzyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 20882336
2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 7386259
2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 18578957
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-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 18579147
N-(4-chlorophenyl)-2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18579071
2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 7863485
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 N-(3-fluorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 20882378) is N-(3-fluorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is COCCn1c(SCC(=O)Nc2cccc(F)c2)nc2c(oc3ccccc32)c1=O.
What is the InChIKey of N-(3-fluorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is GGSIIJMMVPTTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4S/c1-28-10-9-25-20(27)19-18(15-7-2-3-8-16(15)29-19)24-21(25)30-12-17(26)23-14-6-4-5-13(22)11-14/h2-8,11H,9-10,12H2,1H3,(H,23,26).
What are the key properties of N-(3-fluorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(3-fluorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 427.46 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 20882378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).