(4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide

C23H23FN2O2S — CID 30135373

IUPAC(4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccsc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C23H23FN2O2S/c1-13-19(22(28)26-16-6-4-15(24)5-7-16)20(14-8-9-29-12-14)21-17(25-13)10-23(2,3)11-18(21)27/h4-9,12,20,25H,10-11H2,1-3H3,(H,26,28)/t20-/m1/s1
InChIKeyLHYRKZWPBIMOLJ-HXUWFJFHSA-N
MW410.51 g/mol
LogP5.13
Rot. Bonds3

About (4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide

(4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 30135373) has the molecular formula C23H23FN2O2S and a molecular weight of 410.51 g/mol. Its IUPAC name is (4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name(4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID30135373
Molecular FormulaC23H23FN2O2S
Molecular Weight410.51 g/mol
Exact Mass410.15
IUPAC Name(4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccsc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C23H23FN2O2S/c1-13-19(22(28)26-16-6-4-15(24)5-7-16)20(14-8-9-29-12-14)21-17(25-13)10-23(2,3)11-18(21)27/h4-9,12,20,25H,10-11H2,1-3H3,(H,26,28)/t20-/m1/s1
InChIKeyLHYRKZWPBIMOLJ-HXUWFJFHSA-N
XLogP5.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide with MolForge

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Related Compounds

N-(4-fluorophenyl)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 15993739
N-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 6620698
N-(4-fluorophenyl)-2,7,7-trimethyl-4-(3-methylthiophen-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3475823
(4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1023452
4-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2900697
N-(4-fluorophenyl)-2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2949258
cyclopentyl 2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2872981
(4R)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1340169
4-(4-fluorophenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142899
N-(2-fluorophenyl)-4-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2901043
N-(3-fluorophenyl)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2902159
2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-1,4,6,8-tetrahydroquinolin-5-one
CID 21334053

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of (4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 30135373) is (4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for (4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for (4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide is CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccsc2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of (4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is LHYRKZWPBIMOLJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23FN2O2S/c1-13-19(22(28)26-16-6-4-15(24)5-7-16)20(14-8-9-29-12-14)21-17(25-13)10-23(2,3)11-18(21)27/h4-9,12,20,25H,10-11H2,1-3H3,(H,26,28)/t20-/m1/s1.
What are the key properties of (4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide?
(4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 410.51 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 30135373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).