[6-bromo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methanone

C28H20BrF3N2O3S — CID 167912656

IUPAC[6-bromo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methanone
SMILESO=C(c1cc(/C=C/c2cccc(C(F)(F)F)c2)nc2ccc(Br)cc12)N1CCS(=O)(=O)c2ccccc2C1
InChIInChI=1S/C28H20BrF3N2O3S/c29-21-9-11-25-23(15-21)24(16-22(33-25)10-8-18-4-3-6-20(14-18)28(30,31)32)27(35)34-12-13-38(36,37)26-7-2-1-5-19(26)17-34/h1-11,14-16H,12-13,17H2/b10-8+
InChIKeyLVSAPIGPIUUVJX-CSKARUKUSA-N
MW601.44 g/mol
LogP6.62
Rot. Bonds3

About [6-bromo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methanone

[6-bromo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methanone (PubChem CID 167912656) has the molecular formula C28H20BrF3N2O3S and a molecular weight of 601.44 g/mol. Its IUPAC name is [6-bromo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methanone.

Molecular Properties

Compound Name[6-bromo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methanone
PubChem CID167912656
Molecular FormulaC28H20BrF3N2O3S
Molecular Weight601.44 g/mol
Exact Mass600.03
IUPAC Name[6-bromo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methanone
SMILESO=C(c1cc(/C=C/c2cccc(C(F)(F)F)c2)nc2ccc(Br)cc12)N1CCS(=O)(=O)c2ccccc2C1
InChIInChI=1S/C28H20BrF3N2O3S/c29-21-9-11-25-23(15-21)24(16-22(33-25)10-8-18-4-3-6-20(14-18)28(30,31)32)27(35)34-12-13-38(36,37)26-7-2-1-5-19(26)17-34/h1-11,14-16H,12-13,17H2/b10-8+
InChIKeyLVSAPIGPIUUVJX-CSKARUKUSA-N
XLogP6.62
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.44
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [6-bromo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methanone with MolForge

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Related Compounds

4-(6-bromo-4-chloroquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 165369569
2-[2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid
CID 3340694
6-bromo-2-[2-(4-chlorophenyl)ethenyl]quinoline-4-carboxylic acid
CID 57361735
6-bromo-2-[(E)-2-(2-methylphenyl)ethenyl]quinoline-4-carboxylic acid
CID 16772352
6-bromo-2-(2-cyclohexylethenyl)quinoline-4-carboxylic acid
CID 57372302
[4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 55785069
6-bromo-2-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]quinoline-4-carboxylic acid
CID 51368422
[6-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]quinolin-4-yl]-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]methanone
CID 167981719
6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine-2-carbaldehyde
CID 122476089
4-(2-phenylethenyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 175255475
[1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl] 6-bromo-2-[(E)-2-(3-bromophenyl)ethenyl]quinoline-4-carboxylate
CID 167938398
(6-fluoro-2-phenylquinolin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3557816

Frequently Asked Questions

What is the IUPAC name of [6-bromo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methanone?
The IUPAC name of [6-bromo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methanone (CID 167912656) is [6-bromo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methanone.
What is the SMILES notation for [6-bromo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methanone?
The canonical SMILES for [6-bromo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methanone is O=C(c1cc(/C=C/c2cccc(C(F)(F)F)c2)nc2ccc(Br)cc12)N1CCS(=O)(=O)c2ccccc2C1.
What is the InChIKey of [6-bromo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methanone?
The InChIKey is LVSAPIGPIUUVJX-CSKARUKUSA-N. The full InChI is InChI=1S/C28H20BrF3N2O3S/c29-21-9-11-25-23(15-21)24(16-22(33-25)10-8-18-4-3-6-20(14-18)28(30,31)32)27(35)34-12-13-38(36,37)26-7-2-1-5-19(26)17-34/h1-11,14-16H,12-13,17H2/b10-8+.
What are the key properties of [6-bromo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methanone?
[6-bromo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methanone has a molecular weight of 601.44 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinolin-4-yl]-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methanone is sourced from PubChem (CID 167912656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).