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

C21H20FNO2S — CID 1266634

IUPAC(4S)-1-(2-fluorophenyl)-7,7-dimethyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1F)C(=O)C[C@@H]2c1ccsc1
InChIInChI=1S/C21H20FNO2S/c1-21(2)10-17-20(18(24)11-21)14(13-7-8-26-12-13)9-19(25)23(17)16-6-4-3-5-15(16)22/h3-8,12,14H,9-11H2,1-2H3/t14-/m1/s1
InChIKeyXEANYCRFUSHQKW-CQSZACIVSA-N
MW369.46 g/mol
LogP5.05
Rot. Bonds2

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

(4S)-1-(2-fluorophenyl)-7,7-dimethyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione (PubChem CID 1266634) has the molecular formula C21H20FNO2S and a molecular weight of 369.46 g/mol. Its IUPAC name is (4S)-1-(2-fluorophenyl)-7,7-dimethyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4S)-1-(2-fluorophenyl)-7,7-dimethyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione
PubChem CID1266634
Molecular FormulaC21H20FNO2S
Molecular Weight369.46 g/mol
Exact Mass369.12
IUPAC Name(4S)-1-(2-fluorophenyl)-7,7-dimethyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1F)C(=O)C[C@@H]2c1ccsc1
InChIInChI=1S/C21H20FNO2S/c1-21(2)10-17-20(18(24)11-21)14(13-7-8-26-12-13)9-19(25)23(17)16-6-4-3-5-15(16)22/h3-8,12,14H,9-11H2,1-2H3/t14-/m1/s1
InChIKeyXEANYCRFUSHQKW-CQSZACIVSA-N
XLogP5.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S)-1-(2-fluorophenyl)-7,7-dimethyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione with MolForge

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Related Compounds

(4R)-7,7-dimethyl-4-thiophen-3-yl-1-[2-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 1267182
(4R)-1-(4-fluorophenyl)-7,7-dimethyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 1264268
1-(3-fluorophenyl)-7,7-dimethyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 5215746
(4R)-1-(3-fluorophenyl)-7,7-dimethyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 1266984
4-(2,3-dimethoxyphenyl)-1-(2-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 6496604
(4R)-4-(2,3-dimethoxyphenyl)-1-(2-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 7426472
(4R)-1-(2,4-difluorophenyl)-7,7-dimethyl-4-(4-methylphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 1266716
(4S)-1-(2,4-difluorophenyl)-7,7-dimethyl-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 1266607
(4S)-4-(4-hydroxyphenyl)-7,7-dimethyl-1-phenyl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 26458714
(4S)-7,7-dimethyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 42578941
7,7-dimethyl-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 4916399
2-(7,7-dimethyl-2,5-dioxo-4-thiophen-3-yl-3,4,6,8-tetrahydroquinolin-1-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 5296070

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(2-fluorophenyl)-7,7-dimethyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione?
The IUPAC name of (4S)-1-(2-fluorophenyl)-7,7-dimethyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione (CID 1266634) is (4S)-1-(2-fluorophenyl)-7,7-dimethyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione.
What is the SMILES notation for (4S)-1-(2-fluorophenyl)-7,7-dimethyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione?
The canonical SMILES for (4S)-1-(2-fluorophenyl)-7,7-dimethyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione is CC1(C)CC(=O)C2=C(C1)N(c1ccccc1F)C(=O)C[C@@H]2c1ccsc1.
What is the InChIKey of (4S)-1-(2-fluorophenyl)-7,7-dimethyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione?
The InChIKey is XEANYCRFUSHQKW-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20FNO2S/c1-21(2)10-17-20(18(24)11-21)14(13-7-8-26-12-13)9-19(25)23(17)16-6-4-3-5-15(16)22/h3-8,12,14H,9-11H2,1-2H3/t14-/m1/s1.
What are the key properties of (4S)-1-(2-fluorophenyl)-7,7-dimethyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione?
(4S)-1-(2-fluorophenyl)-7,7-dimethyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione has a molecular weight of 369.46 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(2-fluorophenyl)-7,7-dimethyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione is sourced from PubChem (CID 1266634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).