1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfinamide

C26H18ClFN4O3S — CID 144758981

IUPAC1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfinamide
SMILESCOc1cc(-c2cccc(F)c2)c(Cl)cc1-n1c(=O)ccc2cc(S(=O)Nc3ncccn3)ccc21
InChIInChI=1S/C26H18ClFN4O3S/c1-35-24-14-20(16-4-2-5-18(28)12-16)21(27)15-23(24)32-22-8-7-19(13-17(22)6-9-25(32)33)36(34)31-26-29-10-3-11-30-26/h2-15H,1H3,(H,29,30,31)
InChIKeyPBDSWRAQJXKPJV-UHFFFAOYSA-N
MW520.97 g/mol
LogP5.38
Rot. Bonds6

About 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfinamide

1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfinamide (PubChem CID 144758981) has the molecular formula C26H18ClFN4O3S and a molecular weight of 520.97 g/mol. Its IUPAC name is 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfinamide.

Molecular Properties

Compound Name1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfinamide
PubChem CID144758981
Molecular FormulaC26H18ClFN4O3S
Molecular Weight520.97 g/mol
Exact Mass520.08
IUPAC Name1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfinamide
SMILESCOc1cc(-c2cccc(F)c2)c(Cl)cc1-n1c(=O)ccc2cc(S(=O)Nc3ncccn3)ccc21
InChIInChI=1S/C26H18ClFN4O3S/c1-35-24-14-20(16-4-2-5-18(28)12-16)21(27)15-23(24)32-22-8-7-19(13-17(22)6-9-25(32)33)36(34)31-26-29-10-3-11-30-26/h2-15H,1H3,(H,29,30,31)
InChIKeyPBDSWRAQJXKPJV-UHFFFAOYSA-N
XLogP5.38
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.97
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-4-methyl-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide
CID 144758919
[1-[5-fluoro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-oxoquinolin-6-yl] thiohypochlorite
CID 144758982
1-[4-(4-chlorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide
CID 144759172
1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide
CID 145149280
1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-6-(pyrazin-2-ylmethylsulfonyl)quinolin-2-one;phosphane
CID 159025210
4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-3-ethyl-N-(1,2-oxazol-3-yl)quinoline-7-sulfinamide
CID 144758797
1-[4-(4-chloro-3-methylphenyl)-2-methoxyphenyl]-N-(5-fluoro-2-pyridinyl)-2-oxoquinoline-6-sulfonamide
CID 86344331
1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide
CID 134262053
1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[4-(3,5-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;methane;phosphane
CID 159791613
1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-fluoroisoquinolin-6-ol
CID 137125914
1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-fluoroisoquinoline-6-sulfonic acid
CID 121333962
1-[2-chloro-3-fluoro-4-(3-fluorophenyl)-6-methoxyphenyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one
CID 146232784

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfinamide?
The IUPAC name of 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfinamide (CID 144758981) is 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfinamide.
What is the SMILES notation for 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfinamide?
The canonical SMILES for 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfinamide is COc1cc(-c2cccc(F)c2)c(Cl)cc1-n1c(=O)ccc2cc(S(=O)Nc3ncccn3)ccc21.
What is the InChIKey of 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfinamide?
The InChIKey is PBDSWRAQJXKPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN4O3S/c1-35-24-14-20(16-4-2-5-18(28)12-16)21(27)15-23(24)32-22-8-7-19(13-17(22)6-9-25(32)33)36(34)31-26-29-10-3-11-30-26/h2-15H,1H3,(H,29,30,31).
What are the key properties of 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfinamide?
1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfinamide has a molecular weight of 520.97 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfinamide is sourced from PubChem (CID 144758981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).