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

C19H21N3O3S — CID 24533866

IUPAC3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
SMILESCc1cc(C(=O)Cn2cnc3ccsc3c2=O)c(C)n1CC1CCCO1
InChIInChI=1S/C19H21N3O3S/c1-12-8-15(13(2)22(12)9-14-4-3-6-25-14)17(23)10-21-11-20-16-5-7-26-18(16)19(21)24/h5,7-8,11,14H,3-4,6,9-10H2,1-2H3
InChIKeyVKTIKFXGUJLIMK-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.94
Rot. Bonds5

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

3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 24533866) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID24533866
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
SMILESCc1cc(C(=O)Cn2cnc3ccsc3c2=O)c(C)n1CC1CCCO1
InChIInChI=1S/C19H21N3O3S/c1-12-8-15(13(2)22(12)9-14-4-3-6-25-14)17(23)10-21-11-20-16-5-7-26-18(16)19(21)24/h5,7-8,11,14H,3-4,6,9-10H2,1-2H3
InChIKeyVKTIKFXGUJLIMK-UHFFFAOYSA-N
XLogP2.94
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
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3-[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 41095519
2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
CID 4825783
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CID 8626415
(3aS,7aS)-2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11909115
1-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione
CID 2574459
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3939192
3-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 7181967
cyclopentyl-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-dimethylazanium
CID 8875694
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CID 8632336
1-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 7975729

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one (CID 24533866) is 3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one is Cc1cc(C(=O)Cn2cnc3ccsc3c2=O)c(C)n1CC1CCCO1.
What is the InChIKey of 3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is VKTIKFXGUJLIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-12-8-15(13(2)22(12)9-14-4-3-6-25-14)17(23)10-21-11-20-16-5-7-26-18(16)19(21)24/h5,7-8,11,14H,3-4,6,9-10H2,1-2H3.
What are the key properties of 3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one?
3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 371.46 g/mol, XLogP of 2.94, 5 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-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 24533866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).