1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

C22H27N4OS2+ — CID 2086739

IUPAC1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1nc(SCC(=O)N2CC[NH+](Cc3ccccc3)CC2)c2c(C)c(C)sc2n1
InChIInChI=1S/C22H26N4OS2/c1-15-16(2)29-22-20(15)21(23-17(3)24-22)28-14-19(27)26-11-9-25(10-12-26)13-18-7-5-4-6-8-18/h4-8H,9-14H2,1-3H3/p+1
InChIKeyDNTBONNOEPKHGR-UHFFFAOYSA-O
MW427.62 g/mol
LogP2.64
Rot. Bonds5

About 1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 2086739) has the molecular formula C22H27N4OS2+ and a molecular weight of 427.62 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID2086739
Molecular FormulaC22H27N4OS2+
Molecular Weight427.62 g/mol
Exact Mass427.16
IUPAC Name1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1nc(SCC(=O)N2CC[NH+](Cc3ccccc3)CC2)c2c(C)c(C)sc2n1
InChIInChI=1S/C22H26N4OS2/c1-15-16(2)29-22-20(15)21(23-17(3)24-22)28-14-19(27)26-11-9-25(10-12-26)13-18-7-5-4-6-8-18/h4-8H,9-14H2,1-3H3/p+1
InChIKeyDNTBONNOEPKHGR-UHFFFAOYSA-O
XLogP2.64
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.62
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-phenylpiperazin-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 4821831
2-phenyl-N-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]acetamide
CID 16567188
N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7680672
N-(2-fluorophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1076016
1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9379648
1-(4-benzylpiperazin-4-ium-1-yl)-2-quinolin-2-ylsulfanylethanone
CID 7755413
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1435406
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1435403
N-cyclohexyl-N-phenyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7362647
N-(2-iodophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 41213688
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 40858550
1-phenyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanol
CID 42887380

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (CID 2086739) is 1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is Cc1nc(SCC(=O)N2CC[NH+](Cc3ccccc3)CC2)c2c(C)c(C)sc2n1.
What is the InChIKey of 1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is DNTBONNOEPKHGR-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N4OS2/c1-15-16(2)29-22-20(15)21(23-17(3)24-22)28-14-19(27)26-11-9-25(10-12-26)13-18-7-5-4-6-8-18/h4-8H,9-14H2,1-3H3/p+1.
What are the key properties of 1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 427.62 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 2086739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).