4-(9-cyclopropyl-6-fluoro-3,4-dioxo-7-pyridin-4-yl-[1,2]thiazolo[5,4-b]quinolin-2-yl)butanoic acid

C22H18FN3O4S — CID 58426906

IUPAC4-(9-cyclopropyl-6-fluoro-3,4-dioxo-7-pyridin-4-yl-[1,2]thiazolo[5,4-b]quinolin-2-yl)butanoic acid
SMILESO=C(O)CCCn1sc2c(c(=O)c3cc(F)c(-c4ccncc4)cc3n2C2CC2)c1=O
InChIInChI=1S/C22H18FN3O4S/c23-16-10-15-17(11-14(16)12-5-7-24-8-6-12)26(13-3-4-13)22-19(20(15)29)21(30)25(31-22)9-1-2-18(27)28/h5-8,10-11,13H,1-4,9H2,(H,27,28)
InChIKeyOUAOQRPICPBFFR-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.78
Rot. Bonds6

About 4-(9-cyclopropyl-6-fluoro-3,4-dioxo-7-pyridin-4-yl-[1,2]thiazolo[5,4-b]quinolin-2-yl)butanoic acid

4-(9-cyclopropyl-6-fluoro-3,4-dioxo-7-pyridin-4-yl-[1,2]thiazolo[5,4-b]quinolin-2-yl)butanoic acid (PubChem CID 58426906) has the molecular formula C22H18FN3O4S and a molecular weight of 439.47 g/mol. Its IUPAC name is 4-(9-cyclopropyl-6-fluoro-3,4-dioxo-7-pyridin-4-yl-[1,2]thiazolo[5,4-b]quinolin-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(9-cyclopropyl-6-fluoro-3,4-dioxo-7-pyridin-4-yl-[1,2]thiazolo[5,4-b]quinolin-2-yl)butanoic acid
PubChem CID58426906
Molecular FormulaC22H18FN3O4S
Molecular Weight439.47 g/mol
Exact Mass439.10
IUPAC Name4-(9-cyclopropyl-6-fluoro-3,4-dioxo-7-pyridin-4-yl-[1,2]thiazolo[5,4-b]quinolin-2-yl)butanoic acid
SMILESO=C(O)CCCn1sc2c(c(=O)c3cc(F)c(-c4ccncc4)cc3n2C2CC2)c1=O
InChIInChI=1S/C22H18FN3O4S/c23-16-10-15-17(11-14(16)12-5-7-24-8-6-12)26(13-3-4-13)22-19(20(15)29)21(30)25(31-22)9-1-2-18(27)28/h5-8,10-11,13H,1-4,9H2,(H,27,28)
InChIKeyOUAOQRPICPBFFR-UHFFFAOYSA-N
XLogP3.78
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(9-cyclopropyl-6-fluoro-3,4-dioxo-7-pyridin-4-yl-[1,2]thiazolo[5,4-b]quinolin-2-yl)butanoic acid with MolForge

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Related Compounds

7-[4-(2-amino-3-hydroxypropyl)phenyl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 58426840
9-cyclopropyl-6-fluoro-7-[4-(piperidin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 58426798
9-cyclopropyl-6-fluoro-7-(1,2,3,4-tetrahydroquinolin-6-yl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 58426787
9-cyclopropyl-6,7-difluoro-3-hydroxy-2-methylthieno[2,3-b]quinolin-4-one
CID 58092837
9-cyclopropyl-6-fluoro-7-[2-(methoxyiminomethyl)-4-pyridinyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 91506472
9-cyclopropyl-6-fluoro-7-[4-(2-morpholin-4-ylethoxy)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 58426900
9-cyclopropyl-6-fluoro-7-(1H-indol-5-yl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 11531250
N-[4-(9-cyclopropyl-6-fluoro-3,4-dioxothieno[2,3-b]quinolin-7-yl)phenyl]-2-(dimethylamino)acetamide
CID 143007752
3-amino-1-cyclopropyl-6-fluoro-4-(hydroxymethyl)-7-(4-hydroxyphenyl)quinolin-2-one
CID 86300289
9-cyclopropyl-6-fluoro-3-hydroxy-7-piperazin-1-ylthieno[2,3-b]quinolin-4-one
CID 66718445
9-cyclopropyl-6,7-difluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 14668979
7-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 59999527

Frequently Asked Questions

What is the IUPAC name of 4-(9-cyclopropyl-6-fluoro-3,4-dioxo-7-pyridin-4-yl-[1,2]thiazolo[5,4-b]quinolin-2-yl)butanoic acid?
The IUPAC name of 4-(9-cyclopropyl-6-fluoro-3,4-dioxo-7-pyridin-4-yl-[1,2]thiazolo[5,4-b]quinolin-2-yl)butanoic acid (CID 58426906) is 4-(9-cyclopropyl-6-fluoro-3,4-dioxo-7-pyridin-4-yl-[1,2]thiazolo[5,4-b]quinolin-2-yl)butanoic acid.
What is the SMILES notation for 4-(9-cyclopropyl-6-fluoro-3,4-dioxo-7-pyridin-4-yl-[1,2]thiazolo[5,4-b]quinolin-2-yl)butanoic acid?
The canonical SMILES for 4-(9-cyclopropyl-6-fluoro-3,4-dioxo-7-pyridin-4-yl-[1,2]thiazolo[5,4-b]quinolin-2-yl)butanoic acid is O=C(O)CCCn1sc2c(c(=O)c3cc(F)c(-c4ccncc4)cc3n2C2CC2)c1=O.
What is the InChIKey of 4-(9-cyclopropyl-6-fluoro-3,4-dioxo-7-pyridin-4-yl-[1,2]thiazolo[5,4-b]quinolin-2-yl)butanoic acid?
The InChIKey is OUAOQRPICPBFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4S/c23-16-10-15-17(11-14(16)12-5-7-24-8-6-12)26(13-3-4-13)22-19(20(15)29)21(30)25(31-22)9-1-2-18(27)28/h5-8,10-11,13H,1-4,9H2,(H,27,28).
What are the key properties of 4-(9-cyclopropyl-6-fluoro-3,4-dioxo-7-pyridin-4-yl-[1,2]thiazolo[5,4-b]quinolin-2-yl)butanoic acid?
4-(9-cyclopropyl-6-fluoro-3,4-dioxo-7-pyridin-4-yl-[1,2]thiazolo[5,4-b]quinolin-2-yl)butanoic acid has a molecular weight of 439.47 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-cyclopropyl-6-fluoro-3,4-dioxo-7-pyridin-4-yl-[1,2]thiazolo[5,4-b]quinolin-2-yl)butanoic acid is sourced from PubChem (CID 58426906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).