3-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-methylthieno[2,3-d]pyrimidin-4-one

C15H21N4O2S+ — CID 3649165

IUPAC3-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-methylthieno[2,3-d]pyrimidin-4-one
SMILESCC[NH+]1CCN(C(=O)Cn2cnc3sc(C)cc3c2=O)CC1
InChIInChI=1S/C15H20N4O2S/c1-3-17-4-6-18(7-5-17)13(20)9-19-10-16-14-12(15(19)21)8-11(2)22-14/h8,10H,3-7,9H2,1-2H3/p+1
InChIKeyMCVQBVQKCHEKIH-UHFFFAOYSA-O
MW321.43 g/mol
LogP-0.49
Rot. Bonds3

About 3-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-methylthieno[2,3-d]pyrimidin-4-one

3-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 3649165) has the molecular formula C15H21N4O2S+ and a molecular weight of 321.43 g/mol. Its IUPAC name is 3-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID3649165
Molecular FormulaC15H21N4O2S+
Molecular Weight321.43 g/mol
Exact Mass321.14
IUPAC Name3-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-methylthieno[2,3-d]pyrimidin-4-one
SMILESCC[NH+]1CCN(C(=O)Cn2cnc3sc(C)cc3c2=O)CC1
InChIInChI=1S/C15H20N4O2S/c1-3-17-4-6-18(7-5-17)13(20)9-19-10-16-14-12(15(19)21)8-11(2)22-14/h8,10H,3-7,9H2,1-2H3/p+1
InChIKeyMCVQBVQKCHEKIH-UHFFFAOYSA-O
XLogP-0.49
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-methylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-methylthieno[2,3-d]pyrimidin-4-one
CID 92715237
3-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-methylthieno[2,3-d]pyrimidin-4-one
CID 92715236
5,6-dimethyl-3-[2-oxo-2-(4-propylpiperazin-4-ium-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 4613780
3-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one
CID 118280400
2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2-morpholin-4-ium-4-ylethyl)acetamide
CID 3649161
N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 126479918
3-[[2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid
CID 39164887
N-(5-methyl-1,2-oxazol-3-yl)-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23963812
2-methyl-2-[[2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid
CID 39164915
ethyl 5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 1078234
3-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one
CID 8642405
6-methyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 144895692

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-methylthieno[2,3-d]pyrimidin-4-one (CID 3649165) is 3-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-methylthieno[2,3-d]pyrimidin-4-one is CC[NH+]1CCN(C(=O)Cn2cnc3sc(C)cc3c2=O)CC1.
What is the InChIKey of 3-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is MCVQBVQKCHEKIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20N4O2S/c1-3-17-4-6-18(7-5-17)13(20)9-19-10-16-14-12(15(19)21)8-11(2)22-14/h8,10H,3-7,9H2,1-2H3/p+1.
What are the key properties of 3-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-methylthieno[2,3-d]pyrimidin-4-one?
3-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 321.43 g/mol, XLogP of -0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3649165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).