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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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).