3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

C20H12F3N3O3S — CID 3621783

IUPAC3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H12F3N3O3S/c21-20(22,23)15-4-1-3-14(12-15)17(27)7-5-13-6-8-18(16(11-13)26(28)29)30-19-24-9-2-10-25-19/h1-12H
InChIKeyMWWMRRUDDGMJNC-UHFFFAOYSA-N
MW431.40 g/mol
LogP5.45
Rot. Bonds6

About 3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 3621783) has the molecular formula C20H12F3N3O3S and a molecular weight of 431.40 g/mol. Its IUPAC name is 3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID3621783
Molecular FormulaC20H12F3N3O3S
Molecular Weight431.40 g/mol
Exact Mass431.06
IUPAC Name3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H12F3N3O3S/c21-20(22,23)15-4-1-3-14(12-15)17(27)7-5-13-6-8-18(16(11-13)26(28)29)30-19-24-9-2-10-25-19/h1-12H
InChIKeyMWWMRRUDDGMJNC-UHFFFAOYSA-N
XLogP5.45
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.40
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 3621783) is 3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(C=Cc1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is MWWMRRUDDGMJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3O3S/c21-20(22,23)15-4-1-3-14(12-15)17(27)7-5-13-6-8-18(16(11-13)26(28)29)30-19-24-9-2-10-25-19/h1-12H.
What are the key properties of 3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 431.40 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 3621783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).