2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone

C21H21N3O3S — CID 112776113

IUPAC2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1sc2ncnc(OCC(=O)c3cc(C)n(Cc4ccco4)c3C)c2c1C
InChIInChI=1S/C21H21N3O3S/c1-12-8-17(14(3)24(12)9-16-6-5-7-26-16)18(25)10-27-20-19-13(2)15(4)28-21(19)23-11-22-20/h5-8,11H,9-10H2,1-4H3
InChIKeyVMIACEKIFBQKQS-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.63
Rot. Bonds6

About 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 112776113) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID112776113
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1sc2ncnc(OCC(=O)c3cc(C)n(Cc4ccco4)c3C)c2c1C
InChIInChI=1S/C21H21N3O3S/c1-12-8-17(14(3)24(12)9-16-6-5-7-26-16)18(25)10-27-20-19-13(2)15(4)28-21(19)23-11-22-20/h5-8,11H,9-10H2,1-4H3
InChIKeyVMIACEKIFBQKQS-UHFFFAOYSA-N
XLogP4.63
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-ethylpyrazol-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 99839142
2-(2-chlorophenoxy)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7815844
4-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 7503229
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-8-yloxyethanone
CID 4882543
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methylquinolin-8-yl)oxyethanone
CID 2540175
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2659430
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone
CID 112815341
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2590398
1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7129212
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chlorobenzoate
CID 2653715
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methylbenzoate
CID 2659530
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 4038795

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 112776113) is 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1sc2ncnc(OCC(=O)c3cc(C)n(Cc4ccco4)c3C)c2c1C.
What is the InChIKey of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is VMIACEKIFBQKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-12-8-17(14(3)24(12)9-16-6-5-7-26-16)18(25)10-27-20-19-13(2)15(4)28-21(19)23-11-22-20/h5-8,11H,9-10H2,1-4H3.
What are the key properties of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 395.48 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 112776113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).