2-[5-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl]sulfanyl-N-phenylacetamide

C28H23N3O7S — CID 136829365

IUPAC2-[5-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl]sulfanyl-N-phenylacetamide
SMILESCOc1ccc2c(c1OC)C(=O)O[C@H]2c1c(O)nc(SCC(=O)Nc2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C28H23N3O7S/c1-36-19-14-13-18-21(24(19)37-2)27(35)38-23(18)22-25(33)30-28(31(26(22)34)17-11-7-4-8-12-17)39-15-20(32)29-16-9-5-3-6-10-16/h3-14,23,33H,15H2,1-2H3,(H,29,32)/t23-/m1/s1
InChIKeyDFVQZBKWXKQTEM-HSZRJFAPSA-N
MW545.57 g/mol
LogP3.95
Rot. Bonds8

About 2-[5-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl]sulfanyl-N-phenylacetamide

2-[5-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl]sulfanyl-N-phenylacetamide (PubChem CID 136829365) has the molecular formula C28H23N3O7S and a molecular weight of 545.57 g/mol. Its IUPAC name is 2-[5-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[5-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl]sulfanyl-N-phenylacetamide
PubChem CID136829365
Molecular FormulaC28H23N3O7S
Molecular Weight545.57 g/mol
Exact Mass545.13
IUPAC Name2-[5-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl]sulfanyl-N-phenylacetamide
SMILESCOc1ccc2c(c1OC)C(=O)O[C@H]2c1c(O)nc(SCC(=O)Nc2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C28H23N3O7S/c1-36-19-14-13-18-21(24(19)37-2)27(35)38-23(18)22-25(33)30-28(31(26(22)34)17-11-7-4-8-12-17)39-15-20(32)29-16-9-5-3-6-10-16/h3-14,23,33H,15H2,1-2H3,(H,29,32)/t23-/m1/s1
InChIKeyDFVQZBKWXKQTEM-HSZRJFAPSA-N
XLogP3.95
TPSA128.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-ethylsulfanyl-6-hydroxy-3-phenylpyrimidin-4-one
CID 135430110
N-(4-acetamidophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4543308
N-(4-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16538626
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 171716212
N-(2-methoxyphenyl)-2-(4-oxo-3-phenylpyrido[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 20879263
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 16538608
N-[4-(diethylamino)phenyl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 3882884
N-phenyl-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3166873
2-(4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 135408913
2-[5-benzyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 135438995
N-(3,4-dimethoxyphenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532871
N-[4-(diethylamino)phenyl]-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16533093

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl]sulfanyl-N-phenylacetamide?
The IUPAC name of 2-[5-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl]sulfanyl-N-phenylacetamide (CID 136829365) is 2-[5-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-[5-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl]sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-[5-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl]sulfanyl-N-phenylacetamide is COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(O)nc(SCC(=O)Nc2ccccc2)n(-c2ccccc2)c1=O.
What is the InChIKey of 2-[5-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl]sulfanyl-N-phenylacetamide?
The InChIKey is DFVQZBKWXKQTEM-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H23N3O7S/c1-36-19-14-13-18-21(24(19)37-2)27(35)38-23(18)22-25(33)30-28(31(26(22)34)17-11-7-4-8-12-17)39-15-20(32)29-16-9-5-3-6-10-16/h3-14,23,33H,15H2,1-2H3,(H,29,32)/t23-/m1/s1.
What are the key properties of 2-[5-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl]sulfanyl-N-phenylacetamide?
2-[5-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl]sulfanyl-N-phenylacetamide has a molecular weight of 545.57 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 136829365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).