(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carbothioamide

C28H25ClF4N4O2S2 — CID 155021302

IUPAC(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carbothioamide
SMILESC/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@@H]1CN(C(N)=S)CCN21)c1c(F)cccc1Cl
InChIInChI=1S/C28H25ClF4N4O2S2/c1-17(26-22(29)6-3-7-23(26)30)12-18-8-9-24-25(13-18)37(16-20-15-35(27(34)40)10-11-36(20)24)41(38,39)21-5-2-4-19(14-21)28(31,32)33/h2-9,12-14,20H,10-11,15-16H2,1H3,(H2,34,40)/b17-12+/t20-/m0/s1
InChIKeyNVCZPSYDFXTDDA-KZFLWGQDSA-N
MW625.11 g/mol
LogP6.00
Rot. Bonds4

About (4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carbothioamide

(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carbothioamide (PubChem CID 155021302) has the molecular formula C28H25ClF4N4O2S2 and a molecular weight of 625.11 g/mol. Its IUPAC name is (4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carbothioamide.

Molecular Properties

Compound Name(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carbothioamide
PubChem CID155021302
Molecular FormulaC28H25ClF4N4O2S2
Molecular Weight625.11 g/mol
Exact Mass624.10
IUPAC Name(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carbothioamide
SMILESC/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@@H]1CN(C(N)=S)CCN21)c1c(F)cccc1Cl
InChIInChI=1S/C28H25ClF4N4O2S2/c1-17(26-22(29)6-3-7-23(26)30)12-18-8-9-24-25(13-18)37(16-20-15-35(27(34)40)10-11-36(20)24)41(38,39)21-5-2-4-19(14-21)28(31,32)33/h2-9,12-14,20H,10-11,15-16H2,1H3,(H2,34,40)/b17-12+/t20-/m0/s1
InChIKeyNVCZPSYDFXTDDA-KZFLWGQDSA-N
XLogP6.00
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.11
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]cyclobutane-1-carboxamide
CID 175495631
2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-hydroxy-2-(hydroxymethyl)propanamide
CID 155021344
2-[8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propane-1,3-diol
CID 175495608
methyl (2S)-2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate
CID 162694786
(3S)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-ol
CID 126662289
(3R)-7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-ol
CID 154389080
7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 118348713
2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-2-methylpropane-1,3-diol
CID 163634172
tert-butyl 8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate
CID 166864416
(2S)-2-[(4aS)-6-[3-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-[(2S)-2,3-dihydroxypropyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-2-yl]-5-(trifluoromethyl)phenyl]sulfonyl-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoic acid
CID 155021372
methyl (2S)-2-[(4aS)-2-[4-[[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-(2-methoxy-2-oxoethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-2-(trifluoromethyl)phenyl]-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate
CID 155021373
6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;ethane
CID 144958562

Frequently Asked Questions

What is the IUPAC name of (4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carbothioamide?
The IUPAC name of (4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carbothioamide (CID 155021302) is (4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carbothioamide.
What is the SMILES notation for (4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carbothioamide?
The canonical SMILES for (4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carbothioamide is C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@@H]1CN(C(N)=S)CCN21)c1c(F)cccc1Cl.
What is the InChIKey of (4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carbothioamide?
The InChIKey is NVCZPSYDFXTDDA-KZFLWGQDSA-N. The full InChI is InChI=1S/C28H25ClF4N4O2S2/c1-17(26-22(29)6-3-7-23(26)30)12-18-8-9-24-25(13-18)37(16-20-15-35(27(34)40)10-11-36(20)24)41(38,39)21-5-2-4-19(14-21)28(31,32)33/h2-9,12-14,20H,10-11,15-16H2,1H3,(H2,34,40)/b17-12+/t20-/m0/s1.
What are the key properties of (4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carbothioamide?
(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carbothioamide has a molecular weight of 625.11 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carbothioamide is sourced from PubChem (CID 155021302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).