2-[5-(4-fluorophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C20H17FN2O2S — CID 3732874

IUPAC2-[5-(4-fluorophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C1NC(c2ccc(-c3ccc(F)cc3)o2)Nc2sc3c(c21)CCCC3
InChIInChI=1S/C20H17FN2O2S/c21-12-7-5-11(6-8-12)14-9-10-15(25-14)18-22-19(24)17-13-3-1-2-4-16(13)26-20(17)23-18/h5-10,18,23H,1-4H2,(H,22,24)
InChIKeyIGZJBXCUIYZOAJ-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.88
Rot. Bonds2

About 2-[5-(4-fluorophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[5-(4-fluorophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3732874) has the molecular formula C20H17FN2O2S and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3732874
Molecular FormulaC20H17FN2O2S
Molecular Weight368.43 g/mol
Exact Mass368.10
IUPAC Name2-[5-(4-fluorophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C1NC(c2ccc(-c3ccc(F)cc3)o2)Nc2sc3c(c21)CCCC3
InChIInChI=1S/C20H17FN2O2S/c21-12-7-5-11(6-8-12)14-9-10-15(25-14)18-22-19(24)17-13-3-1-2-4-16(13)26-20(17)23-18/h5-10,18,23H,1-4H2,(H,22,24)
InChIKeyIGZJBXCUIYZOAJ-UHFFFAOYSA-N
XLogP4.88
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[5-(4-fluorophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3732874) is 2-[5-(4-fluorophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[5-(4-fluorophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[5-(4-fluorophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=C1NC(c2ccc(-c3ccc(F)cc3)o2)Nc2sc3c(c21)CCCC3.
What is the InChIKey of 2-[5-(4-fluorophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is IGZJBXCUIYZOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O2S/c21-12-7-5-11(6-8-12)14-9-10-15(25-14)18-22-19(24)17-13-3-1-2-4-16(13)26-20(17)23-18/h5-10,18,23H,1-4H2,(H,22,24).
What are the key properties of 2-[5-(4-fluorophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[5-(4-fluorophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 368.43 g/mol, XLogP of 4.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3732874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).