4-[8-(2-amino-1-thiophen-2-ylethoxy)-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile

C25H20FN5O3S — CID 56847527

IUPAC4-[8-(2-amino-1-thiophen-2-ylethoxy)-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile
SMILESCOc1cc2ncc3c(c2cc1OC(CN)c1cccs1)n(-c1ccc(C#N)cc1F)c(=O)n3C
InChIInChI=1S/C25H20FN5O3S/c1-30-19-13-29-17-10-20(33-2)21(34-22(12-28)23-4-3-7-35-23)9-15(17)24(19)31(25(30)32)18-6-5-14(11-27)8-16(18)26/h3-10,13,22H,12,28H2,1-2H3
InChIKeyNOQUBEUWUQWKJF-UHFFFAOYSA-N
MW489.53 g/mol
LogP4.04
Rot. Bonds6

About 4-[8-(2-amino-1-thiophen-2-ylethoxy)-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile

4-[8-(2-amino-1-thiophen-2-ylethoxy)-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile (PubChem CID 56847527) has the molecular formula C25H20FN5O3S and a molecular weight of 489.53 g/mol. Its IUPAC name is 4-[8-(2-amino-1-thiophen-2-ylethoxy)-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[8-(2-amino-1-thiophen-2-ylethoxy)-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile
PubChem CID56847527
Molecular FormulaC25H20FN5O3S
Molecular Weight489.53 g/mol
Exact Mass489.13
IUPAC Name4-[8-(2-amino-1-thiophen-2-ylethoxy)-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile
SMILESCOc1cc2ncc3c(c2cc1OC(CN)c1cccs1)n(-c1ccc(C#N)cc1F)c(=O)n3C
InChIInChI=1S/C25H20FN5O3S/c1-30-19-13-29-17-10-20(33-2)21(34-22(12-28)23-4-3-7-35-23)9-15(17)24(19)31(25(30)32)18-6-5-14(11-27)8-16(18)26/h3-10,13,22H,12,28H2,1-2H3
InChIKeyNOQUBEUWUQWKJF-UHFFFAOYSA-N
XLogP4.04
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(2-amino-1-thiophen-2-ylethoxy)-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[8-(2-amino-1-thiophen-2-ylethoxy)-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile (CID 56847527) is 4-[8-(2-amino-1-thiophen-2-ylethoxy)-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[8-(2-amino-1-thiophen-2-ylethoxy)-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[8-(2-amino-1-thiophen-2-ylethoxy)-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile is COc1cc2ncc3c(c2cc1OC(CN)c1cccs1)n(-c1ccc(C#N)cc1F)c(=O)n3C.
What is the InChIKey of 4-[8-(2-amino-1-thiophen-2-ylethoxy)-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile?
The InChIKey is NOQUBEUWUQWKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O3S/c1-30-19-13-29-17-10-20(33-2)21(34-22(12-28)23-4-3-7-35-23)9-15(17)24(19)31(25(30)32)18-6-5-14(11-27)8-16(18)26/h3-10,13,22H,12,28H2,1-2H3.
What are the key properties of 4-[8-(2-amino-1-thiophen-2-ylethoxy)-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile?
4-[8-(2-amino-1-thiophen-2-ylethoxy)-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile has a molecular weight of 489.53 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2-amino-1-thiophen-2-ylethoxy)-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 56847527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).