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

C24H25FN2O2S — CID 3696780

IUPAC7-tert-butyl-2-[5-(4-fluorophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccc(-c4ccc(F)cc4)o2)N3)C1
InChIInChI=1S/C24H25FN2O2S/c1-24(2,3)14-6-9-16-19(12-14)30-23-20(16)22(28)26-21(27-23)18-11-10-17(29-18)13-4-7-15(25)8-5-13/h4-5,7-8,10-11,14,21,27H,6,9,12H2,1-3H3,(H,26,28)
InChIKeyYLKOCKVHJINQCO-UHFFFAOYSA-N
MW424.54 g/mol
LogP6.15
Rot. Bonds2

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

7-tert-butyl-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 3696780) has the molecular formula C24H25FN2O2S and a molecular weight of 424.54 g/mol. Its IUPAC name is 7-tert-butyl-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 Name7-tert-butyl-2-[5-(4-fluorophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3696780
Molecular FormulaC24H25FN2O2S
Molecular Weight424.54 g/mol
Exact Mass424.16
IUPAC Name7-tert-butyl-2-[5-(4-fluorophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccc(-c4ccc(F)cc4)o2)N3)C1
InChIInChI=1S/C24H25FN2O2S/c1-24(2,3)14-6-9-16-19(12-14)30-23-20(16)22(28)26-21(27-23)18-11-10-17(29-18)13-4-7-15(25)8-5-13/h4-5,7-8,10-11,14,21,27H,6,9,12H2,1-3H3,(H,26,28)
InChIKeyYLKOCKVHJINQCO-UHFFFAOYSA-N
XLogP6.15
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-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 7-tert-butyl-2-[5-(4-fluorophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3696780) is 7-tert-butyl-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 7-tert-butyl-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 7-tert-butyl-2-[5-(4-fluorophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccc(-c4ccc(F)cc4)o2)N3)C1.
What is the InChIKey of 7-tert-butyl-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 YLKOCKVHJINQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O2S/c1-24(2,3)14-6-9-16-19(12-14)30-23-20(16)22(28)26-21(27-23)18-11-10-17(29-18)13-4-7-15(25)8-5-13/h4-5,7-8,10-11,14,21,27H,6,9,12H2,1-3H3,(H,26,28).
What are the key properties of 7-tert-butyl-2-[5-(4-fluorophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-tert-butyl-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 424.54 g/mol, XLogP of 6.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-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 3696780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).