(9S)-9-[3-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one

C18H15BrF3NO3S — CID 11271173

IUPAC(9S)-9-[3-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
SMILESO=C1CCCC2=C1[C@H](c1ccc(C(F)(F)F)c(Br)c1)C1=C(CCS1(=O)=O)N2
InChIInChI=1S/C18H15BrF3NO3S/c19-11-8-9(4-5-10(11)18(20,21)22)15-16-12(2-1-3-14(16)24)23-13-6-7-27(25,26)17(13)15/h4-5,8,15,23H,1-3,6-7H2/t15-/m0/s1
InChIKeyOHJZHBKCJMQUIU-HNNXBMFYSA-N
MW462.29 g/mol
LogP4.19
Rot. Bonds1

About (9S)-9-[3-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one

(9S)-9-[3-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one (PubChem CID 11271173) has the molecular formula C18H15BrF3NO3S and a molecular weight of 462.29 g/mol. Its IUPAC name is (9S)-9-[3-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one.

Molecular Properties

Compound Name(9S)-9-[3-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
PubChem CID11271173
Molecular FormulaC18H15BrF3NO3S
Molecular Weight462.29 g/mol
Exact Mass460.99
IUPAC Name(9S)-9-[3-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
SMILESO=C1CCCC2=C1[C@H](c1ccc(C(F)(F)F)c(Br)c1)C1=C(CCS1(=O)=O)N2
InChIInChI=1S/C18H15BrF3NO3S/c19-11-8-9(4-5-10(11)18(20,21)22)15-16-12(2-1-3-14(16)24)23-13-6-7-27(25,26)17(13)15/h4-5,8,15,23H,1-3,6-7H2/t15-/m0/s1
InChIKeyOHJZHBKCJMQUIU-HNNXBMFYSA-N
XLogP4.19
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.29
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9S)-9-[3-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-[3-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The IUPAC name of (9S)-9-[3-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one (CID 11271173) is (9S)-9-[3-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one.
What is the SMILES notation for (9S)-9-[3-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The canonical SMILES for (9S)-9-[3-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one is O=C1CCCC2=C1[C@H](c1ccc(C(F)(F)F)c(Br)c1)C1=C(CCS1(=O)=O)N2.
What is the InChIKey of (9S)-9-[3-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The InChIKey is OHJZHBKCJMQUIU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H15BrF3NO3S/c19-11-8-9(4-5-10(11)18(20,21)22)15-16-12(2-1-3-14(16)24)23-13-6-7-27(25,26)17(13)15/h4-5,8,15,23H,1-3,6-7H2/t15-/m0/s1.
What are the key properties of (9S)-9-[3-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
(9S)-9-[3-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one has a molecular weight of 462.29 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-[3-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one is sourced from PubChem (CID 11271173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).