2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide

C26H21N3O4S — CID 18578957

IUPAC2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
SMILESCOc1cccc(Cn2c(SCC(=O)Nc3ccccc3)nc3c(oc4ccccc43)c2=O)c1
InChIInChI=1S/C26H21N3O4S/c1-32-19-11-7-8-17(14-19)15-29-25(31)24-23(20-12-5-6-13-21(20)33-24)28-26(29)34-16-22(30)27-18-9-3-2-4-10-18/h2-14H,15-16H2,1H3,(H,27,30)
InChIKeyPFYKEXYRHPATOQ-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.93
Rot. Bonds7

About 2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide

2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide (PubChem CID 18578957) has the molecular formula C26H21N3O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
PubChem CID18578957
Molecular FormulaC26H21N3O4S
Molecular Weight471.54 g/mol
Exact Mass471.13
IUPAC Name2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
SMILESCOc1cccc(Cn2c(SCC(=O)Nc3ccccc3)nc3c(oc4ccccc43)c2=O)c1
InChIInChI=1S/C26H21N3O4S/c1-32-19-11-7-8-17(14-19)15-29-25(31)24-23(20-12-5-6-13-21(20)33-24)28-26(29)34-16-22(30)27-18-9-3-2-4-10-18/h2-14H,15-16H2,1H3,(H,27,30)
InChIKeyPFYKEXYRHPATOQ-UHFFFAOYSA-N
XLogP4.93
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3-benzyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 20882336
2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 18578976
2-[(4-tert-butylphenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 50928934
N-(3,5-dimethylphenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 20882310
2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 7386259
N-(2-methoxyphenyl)-2-[[3-[(4-methylphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2137509
N-(4-methoxyphenyl)-2-[[3-(3-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 20882293
N-(3-fluorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 20882378
N-(4-ethoxyphenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 18579138
N-(3,5-dimethoxyphenyl)-2-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 41197423
N-benzyl-2-[[3-[(4-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 20882356
2-[(3-butyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 18578941

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide (CID 18578957) is 2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide is COc1cccc(Cn2c(SCC(=O)Nc3ccccc3)nc3c(oc4ccccc43)c2=O)c1.
What is the InChIKey of 2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is PFYKEXYRHPATOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4S/c1-32-19-11-7-8-17(14-19)15-29-25(31)24-23(20-12-5-6-13-21(20)33-24)28-26(29)34-16-22(30)27-18-9-3-2-4-10-18/h2-14H,15-16H2,1H3,(H,27,30).
What are the key properties of 2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide?
2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 471.54 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 18578957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).