2-[2-(5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid

C25H20N2O4S — CID 19579105

IUPAC2-[2-(5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C1NC(=S)NC(c2ccccc2)=C1C(=O)c1ccccc1
InChIInChI=1S/C25H20N2O4S/c28-20(29)15-31-19-14-8-7-13-18(19)23-21(24(30)17-11-5-2-6-12-17)22(26-25(32)27-23)16-9-3-1-4-10-16/h1-14,23H,15H2,(H,28,29)(H2,26,27,32)
InChIKeyXKVGNAJJKWAGIW-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.96
Rot. Bonds7

About 2-[2-(5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid

2-[2-(5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid (PubChem CID 19579105) has the molecular formula C25H20N2O4S and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-[2-(5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid
PubChem CID19579105
Molecular FormulaC25H20N2O4S
Molecular Weight444.51 g/mol
Exact Mass444.11
IUPAC Name2-[2-(5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C1NC(=S)NC(c2ccccc2)=C1C(=O)c1ccccc1
InChIInChI=1S/C25H20N2O4S/c28-20(29)15-31-19-14-8-7-13-18(19)23-21(24(30)17-11-5-2-6-12-17)22(26-25(32)27-23)16-9-3-1-4-10-16/h1-14,23H,15H2,(H,28,29)(H2,26,27,32)
InChIKeyXKVGNAJJKWAGIW-UHFFFAOYSA-N
XLogP3.96
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid (CID 19579105) is 2-[2-(5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid is O=C(O)COc1ccccc1C1NC(=S)NC(c2ccccc2)=C1C(=O)c1ccccc1.
What is the InChIKey of 2-[2-(5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid?
The InChIKey is XKVGNAJJKWAGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4S/c28-20(29)15-31-19-14-8-7-13-18(19)23-21(24(30)17-11-5-2-6-12-17)22(26-25(32)27-23)16-9-3-1-4-10-16/h1-14,23H,15H2,(H,28,29)(H2,26,27,32).
What are the key properties of 2-[2-(5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid?
2-[2-(5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid has a molecular weight of 444.51 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid is sourced from PubChem (CID 19579105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).