3-[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one

C18H21N3O3S — CID 41095519

IUPAC3-[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
SMILESCOC[C@@H](C)n1c(C)cc(C(=O)Cn2cnc3ccsc3c2=O)c1C
InChIInChI=1S/C18H21N3O3S/c1-11-7-14(13(3)21(11)12(2)9-24-4)16(22)8-20-10-19-15-5-6-25-17(15)18(20)23/h5-7,10,12H,8-9H2,1-4H3/t12-/m1/s1
InChIKeyFBUCSNMEKOCTRZ-GFCCVEGCSA-N
MW359.45 g/mol
LogP2.97
Rot. Bonds6

About 3-[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one

3-[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 41095519) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 3-[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID41095519
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name3-[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
SMILESCOC[C@@H](C)n1c(C)cc(C(=O)Cn2cnc3ccsc3c2=O)c1C
InChIInChI=1S/C18H21N3O3S/c1-11-7-14(13(3)21(11)12(2)9-24-4)16(22)8-20-10-19-15-5-6-25-17(15)18(20)23/h5-7,10,12H,8-9H2,1-4H3/t12-/m1/s1
InChIKeyFBUCSNMEKOCTRZ-GFCCVEGCSA-N
XLogP2.97
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 46660874
3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 18123501
3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4809161
5-[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 7680112
3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 18123516
3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 24533866
3-[2-(2-fluorophenyl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 33278023
2-[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7560370
3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2088062
3-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]quinazolin-4-one
CID 4809023
1-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione
CID 7557983
1-[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione
CID 8626947

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one (CID 41095519) is 3-[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one is COC[C@@H](C)n1c(C)cc(C(=O)Cn2cnc3ccsc3c2=O)c1C.
What is the InChIKey of 3-[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is FBUCSNMEKOCTRZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-11-7-14(13(3)21(11)12(2)9-24-4)16(22)8-20-10-19-15-5-6-25-17(15)18(20)23/h5-7,10,12H,8-9H2,1-4H3/t12-/m1/s1.
What are the key properties of 3-[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one?
3-[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 359.45 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 41095519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).