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

C21H24N4OS2 — CID 4821831

IUPAC1-(4-phenylpiperazin-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)c2c(C)c(C)sc2n1
InChIInChI=1S/C21H24N4OS2/c1-14-15(2)28-21-19(14)20(22-16(3)23-21)27-13-18(26)25-11-9-24(10-12-25)17-7-5-4-6-8-17/h4-8H,9-13H2,1-3H3
InChIKeyZEBNJUSRIYQSMX-UHFFFAOYSA-N
MW412.58 g/mol
LogP4.06
Rot. Bonds4

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

1-(4-phenylpiperazin-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 4821831) has the molecular formula C21H24N4OS2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 1-(4-phenylpiperazin-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-phenylpiperazin-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID4821831
Molecular FormulaC21H24N4OS2
Molecular Weight412.58 g/mol
Exact Mass412.14
IUPAC Name1-(4-phenylpiperazin-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)c2c(C)c(C)sc2n1
InChIInChI=1S/C21H24N4OS2/c1-14-15(2)28-21-19(14)20(22-16(3)23-21)27-13-18(26)25-11-9-24(10-12-25)17-7-5-4-6-8-17/h4-8H,9-13H2,1-3H3
InChIKeyZEBNJUSRIYQSMX-UHFFFAOYSA-N
XLogP4.06
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-phenylpiperazin-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone with MolForge

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Related Compounds

1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 2086739
2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 35477134
2-phenyl-N-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]acetamide
CID 16567188
2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 6458768
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1435403
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1435406
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-(2-fluorophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1076016
1-phenyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanol
CID 42887380
(2-anilino-2-oxoethyl) 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7743088
1-(azepan-1-yl)-2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1466876

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylpiperazin-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-(4-phenylpiperazin-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (CID 4821831) is 1-(4-phenylpiperazin-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-phenylpiperazin-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-(4-phenylpiperazin-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is Cc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)c2c(C)c(C)sc2n1.
What is the InChIKey of 1-(4-phenylpiperazin-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is ZEBNJUSRIYQSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS2/c1-14-15(2)28-21-19(14)20(22-16(3)23-21)27-13-18(26)25-11-9-24(10-12-25)17-7-5-4-6-8-17/h4-8H,9-13H2,1-3H3.
What are the key properties of 1-(4-phenylpiperazin-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
1-(4-phenylpiperazin-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 412.58 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylpiperazin-1-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 4821831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).