3-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one

C25H21N3O2S — CID 18224925

IUPAC3-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1cccc2c(C(=O)Cn3cnc4sc(C)c(-c5ccccc5)c4c3=O)c[nH]c12
InChIInChI=1S/C25H21N3O2S/c1-3-16-10-7-11-18-19(12-26-23(16)18)20(29)13-28-14-27-24-22(25(28)30)21(15(2)31-24)17-8-5-4-6-9-17/h4-12,14,26H,3,13H2,1-2H3
InChIKeyOUNCYICQAGRKSD-UHFFFAOYSA-N
MW427.53 g/mol
LogP5.36
Rot. Bonds5

About 3-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one

3-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 18224925) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 3-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID18224925
Molecular FormulaC25H21N3O2S
Molecular Weight427.53 g/mol
Exact Mass427.14
IUPAC Name3-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1cccc2c(C(=O)Cn3cnc4sc(C)c(-c5ccccc5)c4c3=O)c[nH]c12
InChIInChI=1S/C25H21N3O2S/c1-3-16-10-7-11-18-19(12-26-23(16)18)20(29)13-28-14-27-24-22(25(28)30)21(15(2)31-24)17-8-5-4-6-9-17/h4-12,14,26H,3,13H2,1-2H3
InChIKeyOUNCYICQAGRKSD-UHFFFAOYSA-N
XLogP5.36
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 8594295
3-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]quinazolin-4-one
CID 7628285
6-methyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 7456786
6-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 23408920
3-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 33278412
[(2S)-butan-2-yl] 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 7697182
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2-phenylethyl)acetamide
CID 1193253
3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 7456747
3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 9122815
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 8635039
N-(4-fluorophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 2792734
N-butyl-N-methyl-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7729459

Frequently Asked Questions

What is the IUPAC name of 3-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one (CID 18224925) is 3-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one is CCc1cccc2c(C(=O)Cn3cnc4sc(C)c(-c5ccccc5)c4c3=O)c[nH]c12.
What is the InChIKey of 3-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is OUNCYICQAGRKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S/c1-3-16-10-7-11-18-19(12-26-23(16)18)20(29)13-28-14-27-24-22(25(28)30)21(15(2)31-24)17-8-5-4-6-9-17/h4-12,14,26H,3,13H2,1-2H3.
What are the key properties of 3-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
3-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 427.53 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 18224925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).