3,5-difluoro-4-[7-methoxy-3-methyl-2-oxo-8-(thiophen-2-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile

C24H16F2N4O3S — CID 56847524

IUPAC3,5-difluoro-4-[7-methoxy-3-methyl-2-oxo-8-(thiophen-2-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c2cc1OCc1cccs1)n(-c1c(F)cc(C#N)cc1F)c(=O)n3C
InChIInChI=1S/C24H16F2N4O3S/c1-29-19-11-28-18-9-20(32-2)21(33-12-14-4-3-5-34-14)8-15(18)22(19)30(24(29)31)23-16(25)6-13(10-27)7-17(23)26/h3-9,11H,12H2,1-2H3
InChIKeyLNUMXABSGWTUTF-UHFFFAOYSA-N
MW478.48 g/mol
LogP4.68
Rot. Bonds5

About 3,5-difluoro-4-[7-methoxy-3-methyl-2-oxo-8-(thiophen-2-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile

3,5-difluoro-4-[7-methoxy-3-methyl-2-oxo-8-(thiophen-2-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile (PubChem CID 56847524) has the molecular formula C24H16F2N4O3S and a molecular weight of 478.48 g/mol. Its IUPAC name is 3,5-difluoro-4-[7-methoxy-3-methyl-2-oxo-8-(thiophen-2-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[7-methoxy-3-methyl-2-oxo-8-(thiophen-2-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile
PubChem CID56847524
Molecular FormulaC24H16F2N4O3S
Molecular Weight478.48 g/mol
Exact Mass478.09
IUPAC Name3,5-difluoro-4-[7-methoxy-3-methyl-2-oxo-8-(thiophen-2-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c2cc1OCc1cccs1)n(-c1c(F)cc(C#N)cc1F)c(=O)n3C
InChIInChI=1S/C24H16F2N4O3S/c1-29-19-11-28-18-9-20(32-2)21(33-12-14-4-3-5-34-14)8-15(18)22(19)30(24(29)31)23-16(25)6-13(10-27)7-17(23)26/h3-9,11H,12H2,1-2H3
InChIKeyLNUMXABSGWTUTF-UHFFFAOYSA-N
XLogP4.68
TPSA82.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[7-methoxy-3-methyl-2-oxo-8-(thiophen-2-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[7-methoxy-3-methyl-2-oxo-8-(thiophen-2-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile (CID 56847524) is 3,5-difluoro-4-[7-methoxy-3-methyl-2-oxo-8-(thiophen-2-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[7-methoxy-3-methyl-2-oxo-8-(thiophen-2-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[7-methoxy-3-methyl-2-oxo-8-(thiophen-2-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile is COc1cc2ncc3c(c2cc1OCc1cccs1)n(-c1c(F)cc(C#N)cc1F)c(=O)n3C.
What is the InChIKey of 3,5-difluoro-4-[7-methoxy-3-methyl-2-oxo-8-(thiophen-2-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile?
The InChIKey is LNUMXABSGWTUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N4O3S/c1-29-19-11-28-18-9-20(32-2)21(33-12-14-4-3-5-34-14)8-15(18)22(19)30(24(29)31)23-16(25)6-13(10-27)7-17(23)26/h3-9,11H,12H2,1-2H3.
What are the key properties of 3,5-difluoro-4-[7-methoxy-3-methyl-2-oxo-8-(thiophen-2-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile?
3,5-difluoro-4-[7-methoxy-3-methyl-2-oxo-8-(thiophen-2-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile has a molecular weight of 478.48 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[7-methoxy-3-methyl-2-oxo-8-(thiophen-2-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile is sourced from PubChem (CID 56847524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).