2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone

C23H24N6OS2 — CID 112814536

IUPAC2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
SMILESCc1cc(C)cc(-n2ccnc2SCC(=O)N2CCN(c3ncnc4sccc34)CC2)c1
InChIInChI=1S/C23H24N6OS2/c1-16-11-17(2)13-18(12-16)29-5-4-24-23(29)32-14-20(30)27-6-8-28(9-7-27)21-19-3-10-31-22(19)26-15-25-21/h3-5,10-13,15H,6-9,14H2,1-2H3
InChIKeyPGORNVPCVFBANN-UHFFFAOYSA-N
MW464.62 g/mol
LogP3.93
Rot. Bonds5

About 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone

2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone (PubChem CID 112814536) has the molecular formula C23H24N6OS2 and a molecular weight of 464.62 g/mol. Its IUPAC name is 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
PubChem CID112814536
Molecular FormulaC23H24N6OS2
Molecular Weight464.62 g/mol
Exact Mass464.15
IUPAC Name2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
SMILESCc1cc(C)cc(-n2ccnc2SCC(=O)N2CCN(c3ncnc4sccc34)CC2)c1
InChIInChI=1S/C23H24N6OS2/c1-16-11-17(2)13-18(12-16)29-5-4-24-23(29)32-14-20(30)27-6-8-28(9-7-27)21-19-3-10-31-22(19)26-15-25-21/h3-5,10-13,15H,6-9,14H2,1-2H3
InChIKeyPGORNVPCVFBANN-UHFFFAOYSA-N
XLogP3.93
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-cyclopentyl-1-[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]ethanone
CID 55564433
2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112814722
2-(4-methoxyphenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112814543
2-(2-chlorophenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112814510
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
(4-methylphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 20849648
2-(4-aminophenyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 119842582
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112814507
N-tert-butyl-2-[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]acetamide
CID 24572763
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112814506
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone
CID 86973881
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone
CID 40664634

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone (CID 112814536) is 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone is Cc1cc(C)cc(-n2ccnc2SCC(=O)N2CCN(c3ncnc4sccc34)CC2)c1.
What is the InChIKey of 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?
The InChIKey is PGORNVPCVFBANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6OS2/c1-16-11-17(2)13-18(12-16)29-5-4-24-23(29)32-14-20(30)27-6-8-28(9-7-27)21-19-3-10-31-22(19)26-15-25-21/h3-5,10-13,15H,6-9,14H2,1-2H3.
What are the key properties of 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone has a molecular weight of 464.62 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 112814536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).