2-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one

C21H24N4O2S2 — CID 46660911

IUPAC2-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
SMILESCC(Sc1nc2ccsc2c(=O)n1C)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H24N4O2S2/c1-15(29-21-22-17-8-13-28-18(17)20(27)23(21)2)19(26)25-11-9-24(10-12-25)14-16-6-4-3-5-7-16/h3-8,13,15H,9-12,14H2,1-2H3
InChIKeyFFDTUXLSPGDVEV-UHFFFAOYSA-N
MW428.58 g/mol
LogP2.82
Rot. Bonds5

About 2-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one

2-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one (PubChem CID 46660911) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
PubChem CID46660911
Molecular FormulaC21H24N4O2S2
Molecular Weight428.58 g/mol
Exact Mass428.13
IUPAC Name2-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
SMILESCC(Sc1nc2ccsc2c(=O)n1C)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H24N4O2S2/c1-15(29-21-22-17-8-13-28-18(17)20(27)23(21)2)19(26)25-11-9-24(10-12-25)14-16-6-4-3-5-7-16/h3-8,13,15H,9-12,14H2,1-2H3
InChIKeyFFDTUXLSPGDVEV-UHFFFAOYSA-N
XLogP2.82
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

3-benzyl-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 40820266
3-methyl-2-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 46661639
(2S)-1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7895495
2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
CID 46661412
N-(2-cyanoethyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylpropanamide
CID 51280345
1-(4-benzylpiperazin-1-yl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one
CID 24523159
(2S)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N'-propanoylpropanehydrazide
CID 95318795
N-[(4-fluorophenyl)methyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 46666129
(2S)-1-(4-benzylpiperazin-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
CID 29247392
N-methyl-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide
CID 46661307
1-(4-benzylpiperazin-1-yl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 17400529
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 29324302

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one (CID 46660911) is 2-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one is CC(Sc1nc2ccsc2c(=O)n1C)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is FFDTUXLSPGDVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-15(29-21-22-17-8-13-28-18(17)20(27)23(21)2)19(26)25-11-9-24(10-12-25)14-16-6-4-3-5-7-16/h3-8,13,15H,9-12,14H2,1-2H3.
What are the key properties of 2-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one?
2-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 428.58 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 46660911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).