1-(2-methoxy-4-phenylphenyl)-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfinamide

C25H19N3O3S — CID 144758688

IUPAC1-(2-methoxy-4-phenylphenyl)-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfinamide
SMILESCOc1cc(-c2ccccc2)ccc1-c1nccc2cc(S(=O)Nc3ccon3)ccc12
InChIInChI=1S/C25H19N3O3S/c1-30-23-16-18(17-5-3-2-4-6-17)7-9-22(23)25-21-10-8-20(15-19(21)11-13-26-25)32(29)28-24-12-14-31-27-24/h2-16H,1H3,(H,27,28)
InChIKeyZYYKVKYXRIOZBV-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.70
Rot. Bonds6

About 1-(2-methoxy-4-phenylphenyl)-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfinamide

1-(2-methoxy-4-phenylphenyl)-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfinamide (PubChem CID 144758688) has the molecular formula C25H19N3O3S and a molecular weight of 441.51 g/mol. Its IUPAC name is 1-(2-methoxy-4-phenylphenyl)-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfinamide.

Molecular Properties

Compound Name1-(2-methoxy-4-phenylphenyl)-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfinamide
PubChem CID144758688
Molecular FormulaC25H19N3O3S
Molecular Weight441.51 g/mol
Exact Mass441.11
IUPAC Name1-(2-methoxy-4-phenylphenyl)-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfinamide
SMILESCOc1cc(-c2ccccc2)ccc1-c1nccc2cc(S(=O)Nc3ccon3)ccc12
InChIInChI=1S/C25H19N3O3S/c1-30-23-16-18(17-5-3-2-4-6-17)7-9-22(23)25-21-10-8-20(15-19(21)11-13-26-25)32(29)28-24-12-14-31-27-24/h2-16H,1H3,(H,27,28)
InChIKeyZYYKVKYXRIOZBV-UHFFFAOYSA-N
XLogP5.70
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-3-ethyl-N-(1,2-oxazol-3-yl)quinoline-7-sulfinamide
CID 144758797
1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide
CID 144758691
1-[4-(4-chlorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide
CID 144759172
1-(5-cyclohexa-1,5-dien-1-yl-2-methoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfinamide
CID 144758662
1-[5-cyano-2-methoxy-4-(2-methylphenyl)phenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide
CID 121333905
4-phenyl-N-(3,4,5-trimethoxyphenyl)benzenesulfinamide
CID 56670345
4-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-1-oxo-2H-isoquinoline-7-sulfinamide
CID 144758872
6-benzylsulfanyl-1-(2-methoxy-4-methylphenyl)isoquinoline;ethane
CID 144758865
1-[5-cyano-4-(4-fluoro-3-methylphenyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide
CID 121333854
1-[2-[[2-(6,7-dimethoxyisoquinolin-1-yl)phenyl]disulfanyl]phenyl]-6,7-dimethoxyisoquinoline
CID 54476721
6-benzylsulfanyl-1-(4-chloro-2-methoxy-5-methylphenyl)isoquinoline
CID 121333873
1-[4-chloro-2-(isocyanomethoxy)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2-[4-chloro-2-(isocyanomethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2,2,2-trifluoroacetic acid
CID 161114451

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4-phenylphenyl)-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfinamide?
The IUPAC name of 1-(2-methoxy-4-phenylphenyl)-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfinamide (CID 144758688) is 1-(2-methoxy-4-phenylphenyl)-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfinamide.
What is the SMILES notation for 1-(2-methoxy-4-phenylphenyl)-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfinamide?
The canonical SMILES for 1-(2-methoxy-4-phenylphenyl)-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfinamide is COc1cc(-c2ccccc2)ccc1-c1nccc2cc(S(=O)Nc3ccon3)ccc12.
What is the InChIKey of 1-(2-methoxy-4-phenylphenyl)-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfinamide?
The InChIKey is ZYYKVKYXRIOZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3S/c1-30-23-16-18(17-5-3-2-4-6-17)7-9-22(23)25-21-10-8-20(15-19(21)11-13-26-25)32(29)28-24-12-14-31-27-24/h2-16H,1H3,(H,27,28).
What are the key properties of 1-(2-methoxy-4-phenylphenyl)-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfinamide?
1-(2-methoxy-4-phenylphenyl)-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfinamide has a molecular weight of 441.51 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4-phenylphenyl)-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfinamide is sourced from PubChem (CID 144758688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).