9-cyclopropyl-6-fluoro-3-methyl-7-(3-methylpiperazin-1-yl)-4-oxothieno[2,3-b]quinoline-2-carboxamide;9-cyclopropyl-6-fluoro-3-methyl-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carboxamide

C41H44F2N8O4S2 — CID 123960726

IUPAC9-cyclopropyl-6-fluoro-3-methyl-7-(3-methylpiperazin-1-yl)-4-oxothieno[2,3-b]quinoline-2-carboxamide;9-cyclopropyl-6-fluoro-3-methyl-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carboxamide
SMILESCc1c(C(N)=O)sc2c1c(=O)c1cc(F)c(N3CCNC(C)C3)cc1n2C1CC1.Cc1c(C(N)=O)sc2c1c(=O)c1cc(F)c(N3CCNCC3)cc1n2C1CC1
InChIInChI=1S/C21H23FN4O2S.C20H21FN4O2S/c1-10-9-25(6-5-24-10)16-8-15-13(7-14(16)22)18(27)17-11(2)19(20(23)28)29-21(17)26(15)12-3-4-12;1-10-16-17(26)12-8-13(21)15(24-6-4-23-5-7-24)9-14(12)25(11-2-3-11)20(16)28-18(10)19(22)27/h7-8,10,12,24H,3-6,9H2,1-2H3,(H2,23,28);8-9,11,23H,2-7H2,1H3,(H2,22,27)
InChIKeySNELZBLJDWWDDM-UHFFFAOYSA-N
MW814.98 g/mol
LogP5.40
Rot. Bonds6

About 9-cyclopropyl-6-fluoro-3-methyl-7-(3-methylpiperazin-1-yl)-4-oxothieno[2,3-b]quinoline-2-carboxamide;9-cyclopropyl-6-fluoro-3-methyl-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carboxamide

9-cyclopropyl-6-fluoro-3-methyl-7-(3-methylpiperazin-1-yl)-4-oxothieno[2,3-b]quinoline-2-carboxamide;9-cyclopropyl-6-fluoro-3-methyl-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carboxamide (PubChem CID 123960726) has the molecular formula C41H44F2N8O4S2 and a molecular weight of 814.98 g/mol. Its IUPAC name is 9-cyclopropyl-6-fluoro-3-methyl-7-(3-methylpiperazin-1-yl)-4-oxothieno[2,3-b]quinoline-2-carboxamide;9-cyclopropyl-6-fluoro-3-methyl-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name9-cyclopropyl-6-fluoro-3-methyl-7-(3-methylpiperazin-1-yl)-4-oxothieno[2,3-b]quinoline-2-carboxamide;9-cyclopropyl-6-fluoro-3-methyl-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carboxamide
PubChem CID123960726
Molecular FormulaC41H44F2N8O4S2
Molecular Weight814.98 g/mol
Exact Mass814.29
IUPAC Name9-cyclopropyl-6-fluoro-3-methyl-7-(3-methylpiperazin-1-yl)-4-oxothieno[2,3-b]quinoline-2-carboxamide;9-cyclopropyl-6-fluoro-3-methyl-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carboxamide
SMILESCc1c(C(N)=O)sc2c1c(=O)c1cc(F)c(N3CCNC(C)C3)cc1n2C1CC1.Cc1c(C(N)=O)sc2c1c(=O)c1cc(F)c(N3CCNCC3)cc1n2C1CC1
InChIInChI=1S/C21H23FN4O2S.C20H21FN4O2S/c1-10-9-25(6-5-24-10)16-8-15-13(7-14(16)22)18(27)17-11(2)19(20(23)28)29-21(17)26(15)12-3-4-12;1-10-16-17(26)12-8-13(21)15(24-6-4-23-5-7-24)9-14(12)25(11-2-3-11)20(16)28-18(10)19(22)27/h7-8,10,12,24H,3-6,9H2,1-2H3,(H2,23,28);8-9,11,23H,2-7H2,1H3,(H2,22,27)
InChIKeySNELZBLJDWWDDM-UHFFFAOYSA-N
XLogP5.40
TPSA160.72 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.98
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 9-cyclopropyl-6-fluoro-3-methyl-7-(3-methylpiperazin-1-yl)-4-oxothieno[2,3-b]quinoline-2-carboxamide;9-cyclopropyl-6-fluoro-3-methyl-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-cyclopropyl-6-fluoro-3-hydroxy-7-piperazin-1-ylthieno[2,3-b]quinolin-4-one
CID 66718445
6-fluoro-1,3-dimethyl-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one
CID 70992693
1-cyclopropyl-6-fluoro-2-formyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 54471087
ethyl 6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 10249018
7-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride
CID 66742002
1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one
CID 135139864
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrate;dihydrochloride
CID 66976850
1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 166276301
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;propanoic acid
CID 174787606
9-cyclopropyl-6,7-difluoro-3-hydroxy-2-methylthieno[2,3-b]quinolin-4-one
CID 58092837
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;methanesulfonic acid
CID 46190771
(1R)-6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;2-hydroxypropanoic acid
CID 66922057

Frequently Asked Questions

What is the IUPAC name of 9-cyclopropyl-6-fluoro-3-methyl-7-(3-methylpiperazin-1-yl)-4-oxothieno[2,3-b]quinoline-2-carboxamide;9-cyclopropyl-6-fluoro-3-methyl-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of 9-cyclopropyl-6-fluoro-3-methyl-7-(3-methylpiperazin-1-yl)-4-oxothieno[2,3-b]quinoline-2-carboxamide;9-cyclopropyl-6-fluoro-3-methyl-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carboxamide (CID 123960726) is 9-cyclopropyl-6-fluoro-3-methyl-7-(3-methylpiperazin-1-yl)-4-oxothieno[2,3-b]quinoline-2-carboxamide;9-cyclopropyl-6-fluoro-3-methyl-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for 9-cyclopropyl-6-fluoro-3-methyl-7-(3-methylpiperazin-1-yl)-4-oxothieno[2,3-b]quinoline-2-carboxamide;9-cyclopropyl-6-fluoro-3-methyl-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for 9-cyclopropyl-6-fluoro-3-methyl-7-(3-methylpiperazin-1-yl)-4-oxothieno[2,3-b]quinoline-2-carboxamide;9-cyclopropyl-6-fluoro-3-methyl-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carboxamide is Cc1c(C(N)=O)sc2c1c(=O)c1cc(F)c(N3CCNC(C)C3)cc1n2C1CC1.Cc1c(C(N)=O)sc2c1c(=O)c1cc(F)c(N3CCNCC3)cc1n2C1CC1.
What is the InChIKey of 9-cyclopropyl-6-fluoro-3-methyl-7-(3-methylpiperazin-1-yl)-4-oxothieno[2,3-b]quinoline-2-carboxamide;9-cyclopropyl-6-fluoro-3-methyl-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is SNELZBLJDWWDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S.C20H21FN4O2S/c1-10-9-25(6-5-24-10)16-8-15-13(7-14(16)22)18(27)17-11(2)19(20(23)28)29-21(17)26(15)12-3-4-12;1-10-16-17(26)12-8-13(21)15(24-6-4-23-5-7-24)9-14(12)25(11-2-3-11)20(16)28-18(10)19(22)27/h7-8,10,12,24H,3-6,9H2,1-2H3,(H2,23,28);8-9,11,23H,2-7H2,1H3,(H2,22,27).
What are the key properties of 9-cyclopropyl-6-fluoro-3-methyl-7-(3-methylpiperazin-1-yl)-4-oxothieno[2,3-b]quinoline-2-carboxamide;9-cyclopropyl-6-fluoro-3-methyl-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carboxamide?
9-cyclopropyl-6-fluoro-3-methyl-7-(3-methylpiperazin-1-yl)-4-oxothieno[2,3-b]quinoline-2-carboxamide;9-cyclopropyl-6-fluoro-3-methyl-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 814.98 g/mol, XLogP of 5.40, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopropyl-6-fluoro-3-methyl-7-(3-methylpiperazin-1-yl)-4-oxothieno[2,3-b]quinoline-2-carboxamide;9-cyclopropyl-6-fluoro-3-methyl-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 123960726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).