5-[2-(2,4-difluorophenoxy)-5-[2-(sulfinoamino)ethyl]phenyl]-4-(4-formylthiophen-3-yl)-1-methyl-2-oxopyridine

C25H20F2N2O5S2 — CID 134495297

IUPAC5-[2-(2,4-difluorophenoxy)-5-[2-(sulfinoamino)ethyl]phenyl]-4-(4-formylthiophen-3-yl)-1-methyl-2-oxopyridine
SMILESCn1cc(-c2cc(CCNS(=O)O)ccc2Oc2ccc(F)cc2F)c(-c2cscc2C=O)cc1=O
InChIInChI=1S/C25H20F2N2O5S2/c1-29-11-20(18(10-25(29)31)21-14-35-13-16(21)12-30)19-8-15(6-7-28-36(32)33)2-4-23(19)34-24-5-3-17(26)9-22(24)27/h2-5,8-14,28H,6-7H2,1H3,(H,32,33)
InChIKeyPODDAISRSVZWFG-UHFFFAOYSA-N
MW530.57 g/mol
LogP4.93
Rot. Bonds9

About 5-[2-(2,4-difluorophenoxy)-5-[2-(sulfinoamino)ethyl]phenyl]-4-(4-formylthiophen-3-yl)-1-methyl-2-oxopyridine

5-[2-(2,4-difluorophenoxy)-5-[2-(sulfinoamino)ethyl]phenyl]-4-(4-formylthiophen-3-yl)-1-methyl-2-oxopyridine (PubChem CID 134495297) has the molecular formula C25H20F2N2O5S2 and a molecular weight of 530.57 g/mol. Its IUPAC name is 5-[2-(2,4-difluorophenoxy)-5-[2-(sulfinoamino)ethyl]phenyl]-4-(4-formylthiophen-3-yl)-1-methyl-2-oxopyridine.

Molecular Properties

Compound Name5-[2-(2,4-difluorophenoxy)-5-[2-(sulfinoamino)ethyl]phenyl]-4-(4-formylthiophen-3-yl)-1-methyl-2-oxopyridine
PubChem CID134495297
Molecular FormulaC25H20F2N2O5S2
Molecular Weight530.57 g/mol
Exact Mass530.08
IUPAC Name5-[2-(2,4-difluorophenoxy)-5-[2-(sulfinoamino)ethyl]phenyl]-4-(4-formylthiophen-3-yl)-1-methyl-2-oxopyridine
SMILESCn1cc(-c2cc(CCNS(=O)O)ccc2Oc2ccc(F)cc2F)c(-c2cscc2C=O)cc1=O
InChIInChI=1S/C25H20F2N2O5S2/c1-29-11-20(18(10-25(29)31)21-14-35-13-16(21)12-30)19-8-15(6-7-28-36(32)33)2-4-23(19)34-24-5-3-17(26)9-22(24)27/h2-5,8-14,28H,6-7H2,1H3,(H,32,33)
InChIKeyPODDAISRSVZWFG-UHFFFAOYSA-N
XLogP4.93
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.57
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(2,4-difluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-3-fluoro-1-methyl-2-oxopyridine
CID 134495337
5-[2-(4-cyano-2-fluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine
CID 134495321
5-[2-[2-fluoro-4-(oxetan-3-yloxy)phenoxy]-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-4-(oxetan-3-yloxy)-2-oxopyridine
CID 134495292
5-[2-(2,4-difluorophenoxy)-5-(methylsulfinylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one
CID 123323276
5-[2-(4-chloro-2,6-difluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine
CID 134495348
1-[4-(2,4-difluorophenoxy)-3-(7-methyl-8-oxoimidazo[1,5-a]pyrazin-5-yl)phenyl]propane-1-sulfinic acid
CID 135334621
5-[2-(2,4-difluorophenoxy)-5-(methylsulfinylmethyl)phenyl]-7-methylimidazo[1,5-a]pyrazin-8-one
CID 118027859
5-[2-(4-chlorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine
CID 134495327
N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-4-phenylbutanamide
CID 118116968
N-[4-(2,4-difluorophenoxy)-3-[4-(furan-2-yl)-1-methyl-6-oxo-3-pyridinyl]phenyl]ethanesulfonamide
CID 72551225
N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-5-oxo-5-phenylpentanamide
CID 118116436
4-[[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)anilino]methyl]benzonitrile
CID 118116399

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-difluorophenoxy)-5-[2-(sulfinoamino)ethyl]phenyl]-4-(4-formylthiophen-3-yl)-1-methyl-2-oxopyridine?
The IUPAC name of 5-[2-(2,4-difluorophenoxy)-5-[2-(sulfinoamino)ethyl]phenyl]-4-(4-formylthiophen-3-yl)-1-methyl-2-oxopyridine (CID 134495297) is 5-[2-(2,4-difluorophenoxy)-5-[2-(sulfinoamino)ethyl]phenyl]-4-(4-formylthiophen-3-yl)-1-methyl-2-oxopyridine.
What is the SMILES notation for 5-[2-(2,4-difluorophenoxy)-5-[2-(sulfinoamino)ethyl]phenyl]-4-(4-formylthiophen-3-yl)-1-methyl-2-oxopyridine?
The canonical SMILES for 5-[2-(2,4-difluorophenoxy)-5-[2-(sulfinoamino)ethyl]phenyl]-4-(4-formylthiophen-3-yl)-1-methyl-2-oxopyridine is Cn1cc(-c2cc(CCNS(=O)O)ccc2Oc2ccc(F)cc2F)c(-c2cscc2C=O)cc1=O.
What is the InChIKey of 5-[2-(2,4-difluorophenoxy)-5-[2-(sulfinoamino)ethyl]phenyl]-4-(4-formylthiophen-3-yl)-1-methyl-2-oxopyridine?
The InChIKey is PODDAISRSVZWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O5S2/c1-29-11-20(18(10-25(29)31)21-14-35-13-16(21)12-30)19-8-15(6-7-28-36(32)33)2-4-23(19)34-24-5-3-17(26)9-22(24)27/h2-5,8-14,28H,6-7H2,1H3,(H,32,33).
What are the key properties of 5-[2-(2,4-difluorophenoxy)-5-[2-(sulfinoamino)ethyl]phenyl]-4-(4-formylthiophen-3-yl)-1-methyl-2-oxopyridine?
5-[2-(2,4-difluorophenoxy)-5-[2-(sulfinoamino)ethyl]phenyl]-4-(4-formylthiophen-3-yl)-1-methyl-2-oxopyridine has a molecular weight of 530.57 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-difluorophenoxy)-5-[2-(sulfinoamino)ethyl]phenyl]-4-(4-formylthiophen-3-yl)-1-methyl-2-oxopyridine is sourced from PubChem (CID 134495297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).