1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

C22H26N4OS2 — CID 27927265

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCCc1cc2c(SCC(=O)N3CCN(c4cccc(C)c4C)CC3)ncnc2s1
InChIInChI=1S/C22H26N4OS2/c1-4-17-12-18-21(23-14-24-22(18)29-17)28-13-20(27)26-10-8-25(9-11-26)19-7-5-6-15(2)16(19)3/h5-7,12,14H,4,8-11,13H2,1-3H3
InChIKeyOSVTXHBODFNEPQ-UHFFFAOYSA-N
MW426.61 g/mol
LogP4.31
Rot. Bonds5

About 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 27927265) has the molecular formula C22H26N4OS2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID27927265
Molecular FormulaC22H26N4OS2
Molecular Weight426.61 g/mol
Exact Mass426.15
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCCc1cc2c(SCC(=O)N3CCN(c4cccc(C)c4C)CC3)ncnc2s1
InChIInChI=1S/C22H26N4OS2/c1-4-17-12-18-21(23-14-24-22(18)29-17)28-13-20(27)26-10-8-25(9-11-26)19-7-5-6-15(2)16(19)3/h5-7,12,14H,4,8-11,13H2,1-3H3
InChIKeyOSVTXHBODFNEPQ-UHFFFAOYSA-N
XLogP4.31
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 27927259
1-(4-benzylpiperidin-1-yl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 2417436
2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 6458768
6-ethyl-4-[4-(2-methylphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 962678
2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 35477134
3-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-piperazin-1-ylpropan-1-one
CID 39162008
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(3-morpholin-4-ylquinoxalin-2-yl)sulfanylethanone
CID 22332615
2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 46393597
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone
CID 39073089
2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-piperazin-1-ylethanone
CID 39163135
2-(2,5-dichlorophenyl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 2117372
2-(3-ethylphenoxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 39073145

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (CID 27927265) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is CCc1cc2c(SCC(=O)N3CCN(c4cccc(C)c4C)CC3)ncnc2s1.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is OSVTXHBODFNEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS2/c1-4-17-12-18-21(23-14-24-22(18)29-17)28-13-20(27)26-10-8-25(9-11-26)19-7-5-6-15(2)16(19)3/h5-7,12,14H,4,8-11,13H2,1-3H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 426.61 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 27927265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).