2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one

C13H12F2N4OS2 — CID 35223692

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(SCc2nccn2C(F)F)nc2ccsc2c1=O
InChIInChI=1S/C13H12F2N4OS2/c1-2-18-11(20)10-8(3-6-21-10)17-13(18)22-7-9-16-4-5-19(9)12(14)15/h3-6,12H,2,7H2,1H3
InChIKeyHSJBWNUMXKHCTK-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.36
Rot. Bonds5

About 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one

2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one (PubChem CID 35223692) has the molecular formula C13H12F2N4OS2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one
PubChem CID35223692
Molecular FormulaC13H12F2N4OS2
Molecular Weight342.40 g/mol
Exact Mass342.04
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(SCc2nccn2C(F)F)nc2ccsc2c1=O
InChIInChI=1S/C13H12F2N4OS2/c1-2-18-11(20)10-8(3-6-21-10)17-13(18)22-7-9-16-4-5-19(9)12(14)15/h3-6,12H,2,7H2,1H3
InChIKeyHSJBWNUMXKHCTK-UHFFFAOYSA-N
XLogP3.36
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one (CID 35223692) is 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one is CCn1c(SCc2nccn2C(F)F)nc2ccsc2c1=O.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is HSJBWNUMXKHCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4OS2/c1-2-18-11(20)10-8(3-6-21-10)17-13(18)22-7-9-16-4-5-19(9)12(14)15/h3-6,12H,2,7H2,1H3.
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one?
2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 342.40 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 35223692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).