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

C14H12F2N4OS2 — CID 24562253

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2nccn2C(F)F)nc2ccsc2c1=O
InChIInChI=1S/C14H12F2N4OS2/c1-2-5-20-12(21)11-9(3-7-22-11)18-14(20)23-8-10-17-4-6-19(10)13(15)16/h2-4,6-7,13H,1,5,8H2
InChIKeyUXQFRJCVKCMFIF-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.53
Rot. Bonds6

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

2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one (PubChem CID 24562253) has the molecular formula C14H12F2N4OS2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
PubChem CID24562253
Molecular FormulaC14H12F2N4OS2
Molecular Weight354.41 g/mol
Exact Mass354.04
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2nccn2C(F)F)nc2ccsc2c1=O
InChIInChI=1S/C14H12F2N4OS2/c1-2-5-20-12(21)11-9(3-7-22-11)18-14(20)23-8-10-17-4-6-19(10)13(15)16/h2-4,6-7,13H,1,5,8H2
InChIKeyUXQFRJCVKCMFIF-UHFFFAOYSA-N
XLogP3.53
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one (CID 24562253) is 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one is C=CCn1c(SCc2nccn2C(F)F)nc2ccsc2c1=O.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is UXQFRJCVKCMFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N4OS2/c1-2-5-20-12(21)11-9(3-7-22-11)18-14(20)23-8-10-17-4-6-19(10)13(15)16/h2-4,6-7,13H,1,5,8H2.
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?
2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 354.41 g/mol, XLogP of 3.53, 6 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-prop-2-enylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 24562253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).