2-(difluoromethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C14H10F2N2O2S2 — CID 2119359

IUPAC2-(difluoromethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SC(F)F)nc2scc(-c3ccco3)c2c1=O
InChIInChI=1S/C14H10F2N2O2S2/c1-2-5-18-12(19)10-8(9-4-3-6-20-9)7-21-11(10)17-14(18)22-13(15)16/h2-4,6-7,13H,1,5H2
InChIKeyATPSNASWFUFSMT-UHFFFAOYSA-N
MW340.38 g/mol
LogP4.22
Rot. Bonds5

About 2-(difluoromethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

2-(difluoromethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2119359) has the molecular formula C14H10F2N2O2S2 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID2119359
Molecular FormulaC14H10F2N2O2S2
Molecular Weight340.38 g/mol
Exact Mass340.02
IUPAC Name2-(difluoromethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SC(F)F)nc2scc(-c3ccco3)c2c1=O
InChIInChI=1S/C14H10F2N2O2S2/c1-2-5-18-12(19)10-8(9-4-3-6-20-9)7-21-11(10)17-14(18)22-13(15)16/h2-4,6-7,13H,1,5H2
InChIKeyATPSNASWFUFSMT-UHFFFAOYSA-N
XLogP4.22
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(difluoromethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(difluoromethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 2119359) is 2-(difluoromethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(difluoromethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SC(F)F)nc2scc(-c3ccco3)c2c1=O.
What is the InChIKey of 2-(difluoromethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is ATPSNASWFUFSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2O2S2/c1-2-5-18-12(19)10-8(9-4-3-6-20-9)7-21-11(10)17-14(18)22-13(15)16/h2-4,6-7,13H,1,5H2.
What are the key properties of 2-(difluoromethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
2-(difluoromethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 340.38 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2119359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).