6-bromo-8-methoxy-9-[4-[2-(methylamino)ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one

C21H19BrN2O2S — CID 71244988

IUPAC6-bromo-8-methoxy-9-[4-[2-(methylamino)ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one
SMILESCNCCc1ccc(-c2c(OC)cc(Br)c3[nH]c(=O)c4sccc4c23)cc1
InChIInChI=1S/C21H19BrN2O2S/c1-23-9-7-12-3-5-13(6-4-12)17-16(26-2)11-15(22)19-18(17)14-8-10-27-20(14)21(25)24-19/h3-6,8,10-11,23H,7,9H2,1-2H3,(H,24,25)
InChIKeyOUQVHDLOVIJYGR-UHFFFAOYSA-N
MW443.37 g/mol
LogP4.94
Rot. Bonds5

About 6-bromo-8-methoxy-9-[4-[2-(methylamino)ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one

6-bromo-8-methoxy-9-[4-[2-(methylamino)ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one (PubChem CID 71244988) has the molecular formula C21H19BrN2O2S and a molecular weight of 443.37 g/mol. Its IUPAC name is 6-bromo-8-methoxy-9-[4-[2-(methylamino)ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one.

Molecular Properties

Compound Name6-bromo-8-methoxy-9-[4-[2-(methylamino)ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one
PubChem CID71244988
Molecular FormulaC21H19BrN2O2S
Molecular Weight443.37 g/mol
Exact Mass442.04
IUPAC Name6-bromo-8-methoxy-9-[4-[2-(methylamino)ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one
SMILESCNCCc1ccc(-c2c(OC)cc(Br)c3[nH]c(=O)c4sccc4c23)cc1
InChIInChI=1S/C21H19BrN2O2S/c1-23-9-7-12-3-5-13(6-4-12)17-16(26-2)11-15(22)19-18(17)14-8-10-27-20(14)21(25)24-19/h3-6,8,10-11,23H,7,9H2,1-2H3,(H,24,25)
InChIKeyOUQVHDLOVIJYGR-UHFFFAOYSA-N
XLogP4.94
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-Bromo-2-methoxyphenyl)methyl]-5-methyl-4-oxo-4H,5H-thieno[3,2-C]quinoline-2-carboxamide
CID 16020281
(r)-9-(4-(1-(Dimethylamino)propan-2-yl)phenyl)-8-(2-fluoroethoxy)-6-methylthieno[2,3-c]quinolin-4(5h)-one
CID 134821510
9-(3,4-difluorophenyl)-8-methoxy-5H-thieno[2,3-c]quinolin-4-one
CID 53472537
9-[4-(1-amino-2-methylpropan-2-yl)phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67446576
(E)-9-[3-(4-Aminopiperidin-1-yl)prop-1-enyl]-8-methoxythieno[2,3-c]quinolin-4(5H)-one
CID 67447163
tert-Butyl 2-(2-fluoro-4-(8-methoxy-4-oxo-4,5-dihydrothieno[2,3-c]quinolin-9-yl)phenyl)propylcarbamate
CID 67447222
9-[4-[(3-aminopiperidin-1-yl)methyl]-3-fluorophenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one
CID 67447240
8-methoxy-9-{4-[(methylamino)methyl]phenyl}thieno[2,3-c]quinolin-4(5H)-one
CID 67447322
6-cyclopropyl-9-[4-[2-(dimethylamino)ethyl]-3-fluorophenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one
CID 67447342
9-[4-(2-Aminoethyl)phenyl]-8-methoxythieno[2,3-c]quinolin-4(5H)-one
CID 67447393
N-[2-[2-fluoro-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]ethyl]methanesulfonamide
CID 67447418
9-{4-[(dimethylamino)methyl]phenyl}-8-methoxythieno[2,3-c]quinolin-4(5H)-one
CID 67447467

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-methoxy-9-[4-[2-(methylamino)ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one?
The IUPAC name of 6-bromo-8-methoxy-9-[4-[2-(methylamino)ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one (CID 71244988) is 6-bromo-8-methoxy-9-[4-[2-(methylamino)ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one.
What is the SMILES notation for 6-bromo-8-methoxy-9-[4-[2-(methylamino)ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one?
The canonical SMILES for 6-bromo-8-methoxy-9-[4-[2-(methylamino)ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one is CNCCc1ccc(-c2c(OC)cc(Br)c3[nH]c(=O)c4sccc4c23)cc1.
What is the InChIKey of 6-bromo-8-methoxy-9-[4-[2-(methylamino)ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one?
The InChIKey is OUQVHDLOVIJYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O2S/c1-23-9-7-12-3-5-13(6-4-12)17-16(26-2)11-15(22)19-18(17)14-8-10-27-20(14)21(25)24-19/h3-6,8,10-11,23H,7,9H2,1-2H3,(H,24,25).
What are the key properties of 6-bromo-8-methoxy-9-[4-[2-(methylamino)ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one?
6-bromo-8-methoxy-9-[4-[2-(methylamino)ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one has a molecular weight of 443.37 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-methoxy-9-[4-[2-(methylamino)ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one is sourced from PubChem (CID 71244988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).