4-[[4-(difluoromethoxy)-3-hydroxyphenyl]methyliminomethyl]-3-hydroxy-6-thiophen-3-yl-2H-isoquinolin-1-one

C22H16F2N2O4S — CID 135863031

IUPAC4-[[4-(difluoromethoxy)-3-hydroxyphenyl]methyliminomethyl]-3-hydroxy-6-thiophen-3-yl-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/Cc2ccc(OC(F)F)c(O)c2)c2cc(-c3ccsc3)ccc12
InChIInChI=1S/C22H16F2N2O4S/c23-22(24)30-19-4-1-12(7-18(19)27)9-25-10-17-16-8-13(14-5-6-31-11-14)2-3-15(16)20(28)26-21(17)29/h1-8,10-11,22,27H,9H2,(H2,26,28,29)/b25-10+
InChIKeyNXIBLUJUMNHIHM-KIBLKLHPSA-N
MW442.44 g/mol
LogP4.89
Rot. Bonds6

About 4-[[4-(difluoromethoxy)-3-hydroxyphenyl]methyliminomethyl]-3-hydroxy-6-thiophen-3-yl-2H-isoquinolin-1-one

4-[[4-(difluoromethoxy)-3-hydroxyphenyl]methyliminomethyl]-3-hydroxy-6-thiophen-3-yl-2H-isoquinolin-1-one (PubChem CID 135863031) has the molecular formula C22H16F2N2O4S and a molecular weight of 442.44 g/mol. Its IUPAC name is 4-[[4-(difluoromethoxy)-3-hydroxyphenyl]methyliminomethyl]-3-hydroxy-6-thiophen-3-yl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[[4-(difluoromethoxy)-3-hydroxyphenyl]methyliminomethyl]-3-hydroxy-6-thiophen-3-yl-2H-isoquinolin-1-one
PubChem CID135863031
Molecular FormulaC22H16F2N2O4S
Molecular Weight442.44 g/mol
Exact Mass442.08
IUPAC Name4-[[4-(difluoromethoxy)-3-hydroxyphenyl]methyliminomethyl]-3-hydroxy-6-thiophen-3-yl-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/Cc2ccc(OC(F)F)c(O)c2)c2cc(-c3ccsc3)ccc12
InChIInChI=1S/C22H16F2N2O4S/c23-22(24)30-19-4-1-12(7-18(19)27)9-25-10-17-16-8-13(14-5-6-31-11-14)2-3-15(16)20(28)26-21(17)29/h1-8,10-11,22,27H,9H2,(H2,26,28,29)/b25-10+
InChIKeyNXIBLUJUMNHIHM-KIBLKLHPSA-N
XLogP4.89
TPSA94.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(difluoromethoxy)-3-hydroxyphenyl]methyliminomethyl]-3-hydroxy-6-thiophen-3-yl-2H-isoquinolin-1-one?
The IUPAC name of 4-[[4-(difluoromethoxy)-3-hydroxyphenyl]methyliminomethyl]-3-hydroxy-6-thiophen-3-yl-2H-isoquinolin-1-one (CID 135863031) is 4-[[4-(difluoromethoxy)-3-hydroxyphenyl]methyliminomethyl]-3-hydroxy-6-thiophen-3-yl-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[[4-(difluoromethoxy)-3-hydroxyphenyl]methyliminomethyl]-3-hydroxy-6-thiophen-3-yl-2H-isoquinolin-1-one?
The canonical SMILES for 4-[[4-(difluoromethoxy)-3-hydroxyphenyl]methyliminomethyl]-3-hydroxy-6-thiophen-3-yl-2H-isoquinolin-1-one is O=c1[nH]c(O)c(/C=N/Cc2ccc(OC(F)F)c(O)c2)c2cc(-c3ccsc3)ccc12.
What is the InChIKey of 4-[[4-(difluoromethoxy)-3-hydroxyphenyl]methyliminomethyl]-3-hydroxy-6-thiophen-3-yl-2H-isoquinolin-1-one?
The InChIKey is NXIBLUJUMNHIHM-KIBLKLHPSA-N. The full InChI is InChI=1S/C22H16F2N2O4S/c23-22(24)30-19-4-1-12(7-18(19)27)9-25-10-17-16-8-13(14-5-6-31-11-14)2-3-15(16)20(28)26-21(17)29/h1-8,10-11,22,27H,9H2,(H2,26,28,29)/b25-10+.
What are the key properties of 4-[[4-(difluoromethoxy)-3-hydroxyphenyl]methyliminomethyl]-3-hydroxy-6-thiophen-3-yl-2H-isoquinolin-1-one?
4-[[4-(difluoromethoxy)-3-hydroxyphenyl]methyliminomethyl]-3-hydroxy-6-thiophen-3-yl-2H-isoquinolin-1-one has a molecular weight of 442.44 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(difluoromethoxy)-3-hydroxyphenyl]methyliminomethyl]-3-hydroxy-6-thiophen-3-yl-2H-isoquinolin-1-one is sourced from PubChem (CID 135863031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).