1-(1-benzofuran-2-yl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone

C23H19N3O3S — CID 39861134

IUPAC1-(1-benzofuran-2-yl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone
SMILESCc1c(C)n(Cc2ccco2)c2ncnc(SCC(=O)c3cc4ccccc4o3)c12
InChIInChI=1S/C23H19N3O3S/c1-14-15(2)26(11-17-7-5-9-28-17)22-21(14)23(25-13-24-22)30-12-18(27)20-10-16-6-3-4-8-19(16)29-20/h3-10,13H,11-12H2,1-2H3
InChIKeyPUUJCJLPUMUSAR-UHFFFAOYSA-N
MW417.49 g/mol
LogP5.41
Rot. Bonds6

About 1-(1-benzofuran-2-yl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone

1-(1-benzofuran-2-yl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone (PubChem CID 39861134) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone
PubChem CID39861134
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name1-(1-benzofuran-2-yl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone
SMILESCc1c(C)n(Cc2ccco2)c2ncnc(SCC(=O)c3cc4ccccc4o3)c12
InChIInChI=1S/C23H19N3O3S/c1-14-15(2)26(11-17-7-5-9-28-17)22-21(14)23(25-13-24-22)30-12-18(27)20-10-16-6-3-4-8-19(16)29-20/h3-10,13H,11-12H2,1-2H3
InChIKeyPUUJCJLPUMUSAR-UHFFFAOYSA-N
XLogP5.41
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone
CID 39861121
N-(2,6-dimethylphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 39861196
2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 39861202
1-(1-benzofuran-2-yl)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone
CID 2029081
N-(3-chlorophenyl)-7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 16627255
2-[[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid
CID 16824772
1-(1-benzofuran-2-yl)-3-(furan-2-yl)propan-1-one
CID 105131499
7-(furan-2-ylmethyl)-5,6-dimethyl-N-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4897319
1-(1-benzofuran-2-yl)-2-(3-methylphenyl)sulfanylethanone
CID 61243446
4-[[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol
CID 111469802
10-(furan-2-ylmethyl)-11,12-dimethyl-4-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 20898181
N-[(2R)-3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-1-benzofuran-2-carboxamide
CID 99872573

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone?
The IUPAC name of 1-(1-benzofuran-2-yl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone (CID 39861134) is 1-(1-benzofuran-2-yl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone?
The canonical SMILES for 1-(1-benzofuran-2-yl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone is Cc1c(C)n(Cc2ccco2)c2ncnc(SCC(=O)c3cc4ccccc4o3)c12.
What is the InChIKey of 1-(1-benzofuran-2-yl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone?
The InChIKey is PUUJCJLPUMUSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-14-15(2)26(11-17-7-5-9-28-17)22-21(14)23(25-13-24-22)30-12-18(27)20-10-16-6-3-4-8-19(16)29-20/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 1-(1-benzofuran-2-yl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone?
1-(1-benzofuran-2-yl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone has a molecular weight of 417.49 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone is sourced from PubChem (CID 39861134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).