3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

C20H19N3O2S2 — CID 8594545

IUPAC3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc(C(=O)Cn2cnc3sccc3c2=O)c(C)n1CCc1cccs1
InChIInChI=1S/C20H19N3O2S2/c1-13-10-17(14(2)23(13)7-5-15-4-3-8-26-15)18(24)11-22-12-21-19-16(20(22)25)6-9-27-19/h3-4,6,8-10,12H,5,7,11H2,1-2H3
InChIKeyDIUVGCQZDCIXMH-UHFFFAOYSA-N
MW397.53 g/mol
LogP4.06
Rot. Bonds6

About 3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 8594545) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID8594545
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC Name3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc(C(=O)Cn2cnc3sccc3c2=O)c(C)n1CCc1cccs1
InChIInChI=1S/C20H19N3O2S2/c1-13-10-17(14(2)23(13)7-5-15-4-3-8-26-15)18(24)11-22-12-21-19-16(20(22)25)6-9-27-19/h3-4,6,8-10,12H,5,7,11H2,1-2H3
InChIKeyDIUVGCQZDCIXMH-UHFFFAOYSA-N
XLogP4.06
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 8594292
5-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 17489940
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 86909772
3-[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 22830883
3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 7545418
1-butyl-3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
CID 16560415
1-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-3-methylurea
CID 53498545
3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione
CID 43028359
1-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 7681384
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(5-pyridin-4-ylpyrazol-1-yl)ethanone
CID 56539477
3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 8522020
3-[2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 8594583

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (CID 8594545) is 3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is Cc1cc(C(=O)Cn2cnc3sccc3c2=O)c(C)n1CCc1cccs1.
What is the InChIKey of 3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is DIUVGCQZDCIXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-13-10-17(14(2)23(13)7-5-15-4-3-8-26-15)18(24)11-22-12-21-19-16(20(22)25)6-9-27-19/h3-4,6,8-10,12H,5,7,11H2,1-2H3.
What are the key properties of 3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 397.53 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8594545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).