(4S)-1-(2,4-difluorophenyl)-7,7-dimethyl-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-2,5-dione

C21H19F2NO2S — CID 1266607

IUPAC(4S)-1-(2,4-difluorophenyl)-7,7-dimethyl-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-2,5-dione
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1F)C(=O)C[C@@H]2c1cccs1
InChIInChI=1S/C21H19F2NO2S/c1-21(2)10-16-20(17(25)11-21)13(18-4-3-7-27-18)9-19(26)24(16)15-6-5-12(22)8-14(15)23/h3-8,13H,9-11H2,1-2H3/t13-/m1/s1
InChIKeyHJVAGIZBGKWNIS-CYBMUJFWSA-N
MW387.45 g/mol
LogP5.19
Rot. Bonds2

About (4S)-1-(2,4-difluorophenyl)-7,7-dimethyl-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-2,5-dione

(4S)-1-(2,4-difluorophenyl)-7,7-dimethyl-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-2,5-dione (PubChem CID 1266607) has the molecular formula C21H19F2NO2S and a molecular weight of 387.45 g/mol. Its IUPAC name is (4S)-1-(2,4-difluorophenyl)-7,7-dimethyl-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4S)-1-(2,4-difluorophenyl)-7,7-dimethyl-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-2,5-dione
PubChem CID1266607
Molecular FormulaC21H19F2NO2S
Molecular Weight387.45 g/mol
Exact Mass387.11
IUPAC Name(4S)-1-(2,4-difluorophenyl)-7,7-dimethyl-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-2,5-dione
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1F)C(=O)C[C@@H]2c1cccs1
InChIInChI=1S/C21H19F2NO2S/c1-21(2)10-16-20(17(25)11-21)13(18-4-3-7-27-18)9-19(26)24(16)15-6-5-12(22)8-14(15)23/h3-8,13H,9-11H2,1-2H3/t13-/m1/s1
InChIKeyHJVAGIZBGKWNIS-CYBMUJFWSA-N
XLogP5.19
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.45
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(2,4-difluorophenyl)-7,7-dimethyl-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-2,5-dione?
The IUPAC name of (4S)-1-(2,4-difluorophenyl)-7,7-dimethyl-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-2,5-dione (CID 1266607) is (4S)-1-(2,4-difluorophenyl)-7,7-dimethyl-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-2,5-dione.
What is the SMILES notation for (4S)-1-(2,4-difluorophenyl)-7,7-dimethyl-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-2,5-dione?
The canonical SMILES for (4S)-1-(2,4-difluorophenyl)-7,7-dimethyl-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-2,5-dione is CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1F)C(=O)C[C@@H]2c1cccs1.
What is the InChIKey of (4S)-1-(2,4-difluorophenyl)-7,7-dimethyl-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-2,5-dione?
The InChIKey is HJVAGIZBGKWNIS-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19F2NO2S/c1-21(2)10-16-20(17(25)11-21)13(18-4-3-7-27-18)9-19(26)24(16)15-6-5-12(22)8-14(15)23/h3-8,13H,9-11H2,1-2H3/t13-/m1/s1.
What are the key properties of (4S)-1-(2,4-difluorophenyl)-7,7-dimethyl-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-2,5-dione?
(4S)-1-(2,4-difluorophenyl)-7,7-dimethyl-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-2,5-dione has a molecular weight of 387.45 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(2,4-difluorophenyl)-7,7-dimethyl-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-2,5-dione is sourced from PubChem (CID 1266607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).