6-fluoro-1-(2-methylsulfonylethyl)-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]quinolin-2-one

C25H20FN3O4S — CID 134330404

IUPAC6-fluoro-1-(2-methylsulfonylethyl)-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]quinolin-2-one
SMILESCS(=O)(=O)CCn1c(=O)c(C(=O)/C=C/c2cncnc2)c(-c2ccccc2)c2cc(F)ccc21
InChIInChI=1S/C25H20FN3O4S/c1-34(32,33)12-11-29-21-9-8-19(26)13-20(21)23(18-5-3-2-4-6-18)24(25(29)31)22(30)10-7-17-14-27-16-28-15-17/h2-10,13-16H,11-12H2,1H3/b10-7+
InChIKeySRORMKWAIMNILD-JXMROGBWSA-N
MW477.52 g/mol
LogP3.54
Rot. Bonds7

About 6-fluoro-1-(2-methylsulfonylethyl)-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]quinolin-2-one

6-fluoro-1-(2-methylsulfonylethyl)-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]quinolin-2-one (PubChem CID 134330404) has the molecular formula C25H20FN3O4S and a molecular weight of 477.52 g/mol. Its IUPAC name is 6-fluoro-1-(2-methylsulfonylethyl)-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]quinolin-2-one.

Molecular Properties

Compound Name6-fluoro-1-(2-methylsulfonylethyl)-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]quinolin-2-one
PubChem CID134330404
Molecular FormulaC25H20FN3O4S
Molecular Weight477.52 g/mol
Exact Mass477.12
IUPAC Name6-fluoro-1-(2-methylsulfonylethyl)-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]quinolin-2-one
SMILESCS(=O)(=O)CCn1c(=O)c(C(=O)/C=C/c2cncnc2)c(-c2ccccc2)c2cc(F)ccc21
InChIInChI=1S/C25H20FN3O4S/c1-34(32,33)12-11-29-21-9-8-19(26)13-20(21)23(18-5-3-2-4-6-18)24(25(29)31)22(30)10-7-17-14-27-16-28-15-17/h2-10,13-16H,11-12H2,1H3/b10-7+
InChIKeySRORMKWAIMNILD-JXMROGBWSA-N
XLogP3.54
TPSA98.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-(2-methylsulfonylethyl)-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]quinolin-2-one?
The IUPAC name of 6-fluoro-1-(2-methylsulfonylethyl)-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]quinolin-2-one (CID 134330404) is 6-fluoro-1-(2-methylsulfonylethyl)-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]quinolin-2-one.
What is the SMILES notation for 6-fluoro-1-(2-methylsulfonylethyl)-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]quinolin-2-one?
The canonical SMILES for 6-fluoro-1-(2-methylsulfonylethyl)-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]quinolin-2-one is CS(=O)(=O)CCn1c(=O)c(C(=O)/C=C/c2cncnc2)c(-c2ccccc2)c2cc(F)ccc21.
What is the InChIKey of 6-fluoro-1-(2-methylsulfonylethyl)-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]quinolin-2-one?
The InChIKey is SRORMKWAIMNILD-JXMROGBWSA-N. The full InChI is InChI=1S/C25H20FN3O4S/c1-34(32,33)12-11-29-21-9-8-19(26)13-20(21)23(18-5-3-2-4-6-18)24(25(29)31)22(30)10-7-17-14-27-16-28-15-17/h2-10,13-16H,11-12H2,1H3/b10-7+.
What are the key properties of 6-fluoro-1-(2-methylsulfonylethyl)-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]quinolin-2-one?
6-fluoro-1-(2-methylsulfonylethyl)-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]quinolin-2-one has a molecular weight of 477.52 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-(2-methylsulfonylethyl)-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]quinolin-2-one is sourced from PubChem (CID 134330404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).