9-(3-bromo-4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one

C19H20BrNOS — CID 18187153

IUPAC9-(3-bromo-4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
SMILESCCc1ccc(C2C3=C(CCS3)NC3=C2C(=O)CCC3)cc1Br
InChIInChI=1S/C19H20BrNOS/c1-2-11-6-7-12(10-13(11)20)17-18-14(4-3-5-16(18)22)21-15-8-9-23-19(15)17/h6-7,10,17,21H,2-5,8-9H2,1H3
InChIKeyXZIWWSIIEQQXAA-UHFFFAOYSA-N
MW390.35 g/mol
LogP5.05
Rot. Bonds2

About 9-(3-bromo-4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one

9-(3-bromo-4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one (PubChem CID 18187153) has the molecular formula C19H20BrNOS and a molecular weight of 390.35 g/mol. Its IUPAC name is 9-(3-bromo-4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one.

Molecular Properties

Compound Name9-(3-bromo-4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
PubChem CID18187153
Molecular FormulaC19H20BrNOS
Molecular Weight390.35 g/mol
Exact Mass389.04
IUPAC Name9-(3-bromo-4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
SMILESCCc1ccc(C2C3=C(CCS3)NC3=C2C(=O)CCC3)cc1Br
InChIInChI=1S/C19H20BrNOS/c1-2-11-6-7-12(10-13(11)20)17-18-14(4-3-5-16(18)22)21-15-8-9-23-19(15)17/h6-7,10,17,21H,2-5,8-9H2,1H3
InChIKeyXZIWWSIIEQQXAA-UHFFFAOYSA-N
XLogP5.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.35
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-(3-bromo-4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one 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

8-(3-bromo-4-fluorophenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one
CID 18187108
9-(3-ethenyl-4-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 18186998
9-[3-iodo-4-(trifluoromethoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 18186983
9-(3-bromo-4-hydroxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 1492652
10-[3-(trifluoromethyl)phenyl]-2,3,4,5,6,7,8,10-octahydrothiopyrano[3,2-b]quinolin-9-one
CID 18187193
10-(4-chloro-3-nitrophenyl)-2,3,4,5,6,7,8,10-octahydrothiopyrano[3,2-b]quinolin-9-one
CID 18187145
9-(3,5-dibromo-4-propoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126056924
(9S)-9-(3-bromo-4-methylphenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione
CID 10109924
9-(5-nitrothiophen-2-yl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 18187162
ethyl (4S)-4-(3-bromo-4-methoxyphenyl)-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1048631
9-(3-bromo-4-ethoxy-5-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 19580070
2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]acetamide
CID 126232145

Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The IUPAC name of 9-(3-bromo-4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one (CID 18187153) is 9-(3-bromo-4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one.
What is the SMILES notation for 9-(3-bromo-4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The canonical SMILES for 9-(3-bromo-4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one is CCc1ccc(C2C3=C(CCS3)NC3=C2C(=O)CCC3)cc1Br.
What is the InChIKey of 9-(3-bromo-4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The InChIKey is XZIWWSIIEQQXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNOS/c1-2-11-6-7-12(10-13(11)20)17-18-14(4-3-5-16(18)22)21-15-8-9-23-19(15)17/h6-7,10,17,21H,2-5,8-9H2,1H3.
What are the key properties of 9-(3-bromo-4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
9-(3-bromo-4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one has a molecular weight of 390.35 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one is sourced from PubChem (CID 18187153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).