4-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one

C26H21FN2O3S — CID 123503587

IUPAC4-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one
SMILESO=C1c2ccccc2C2=NC(=S)NC(c3cccc(OCCCOc4ccc(F)cc4)c3)C12
InChIInChI=1S/C26H21FN2O3S/c27-17-9-11-18(12-10-17)31-13-4-14-32-19-6-3-5-16(15-19)23-22-24(29-26(33)28-23)20-7-1-2-8-21(20)25(22)30/h1-3,5-12,15,22-23H,4,13-14H2,(H,28,33)
InChIKeyROTPZUPROHSWHL-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.90
Rot. Bonds7

About 4-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one

4-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one (PubChem CID 123503587) has the molecular formula C26H21FN2O3S and a molecular weight of 460.53 g/mol. Its IUPAC name is 4-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one
PubChem CID123503587
Molecular FormulaC26H21FN2O3S
Molecular Weight460.53 g/mol
Exact Mass460.13
IUPAC Name4-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one
SMILESO=C1c2ccccc2C2=NC(=S)NC(c3cccc(OCCCOc4ccc(F)cc4)c3)C12
InChIInChI=1S/C26H21FN2O3S/c27-17-9-11-18(12-10-17)31-13-4-14-32-19-6-3-5-16(15-19)23-22-24(29-26(33)28-23)20-7-1-2-8-21(20)25(22)30/h1-3,5-12,15,22-23H,4,13-14H2,(H,28,33)
InChIKeyROTPZUPROHSWHL-UHFFFAOYSA-N
XLogP4.90
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one?
The IUPAC name of 4-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one (CID 123503587) is 4-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one.
What is the SMILES notation for 4-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one?
The canonical SMILES for 4-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one is O=C1c2ccccc2C2=NC(=S)NC(c3cccc(OCCCOc4ccc(F)cc4)c3)C12.
What is the InChIKey of 4-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one?
The InChIKey is ROTPZUPROHSWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O3S/c27-17-9-11-18(12-10-17)31-13-4-14-32-19-6-3-5-16(15-19)23-22-24(29-26(33)28-23)20-7-1-2-8-21(20)25(22)30/h1-3,5-12,15,22-23H,4,13-14H2,(H,28,33).
What are the key properties of 4-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one?
4-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one has a molecular weight of 460.53 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one is sourced from PubChem (CID 123503587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).