2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone

C20H18F2N6OS2 — CID 112814561

IUPAC2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
SMILESO=C(Cn1c(SC(F)F)nc2ccccc21)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C20H18F2N6OS2/c21-19(22)31-20-25-14-3-1-2-4-15(14)28(20)11-16(29)26-6-8-27(9-7-26)17-13-5-10-30-18(13)24-12-23-17/h1-5,10,12,19H,6-9,11H2
InChIKeyHTXPEVLBLUDAJK-UHFFFAOYSA-N
MW460.54 g/mol
LogP3.70
Rot. Bonds5

About 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone

2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone (PubChem CID 112814561) has the molecular formula C20H18F2N6OS2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
PubChem CID112814561
Molecular FormulaC20H18F2N6OS2
Molecular Weight460.54 g/mol
Exact Mass460.10
IUPAC Name2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
SMILESO=C(Cn1c(SC(F)F)nc2ccccc21)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C20H18F2N6OS2/c21-19(22)31-20-25-14-3-1-2-4-15(14)28(20)11-16(29)26-6-8-27(9-7-26)17-13-5-10-30-18(13)24-12-23-17/h1-5,10,12,19H,6-9,11H2
InChIKeyHTXPEVLBLUDAJK-UHFFFAOYSA-N
XLogP3.70
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone (CID 112814561) is 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone is O=C(Cn1c(SC(F)F)nc2ccccc21)N1CCN(c2ncnc3sccc23)CC1.
What is the InChIKey of 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?
The InChIKey is HTXPEVLBLUDAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6OS2/c21-19(22)31-20-25-14-3-1-2-4-15(14)28(20)11-16(29)26-6-8-27(9-7-26)17-13-5-10-30-18(13)24-12-23-17/h1-5,10,12,19H,6-9,11H2.
What are the key properties of 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone has a molecular weight of 460.54 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 112814561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).