(3E,4S,7S)-4-(4-fluorophenyl)-3-[hydroxy(propoxy)methylidene]-2-methylidene-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinolin-5-one

C24H24FNO3S — CID 7013130

IUPAC(3E,4S,7S)-4-(4-fluorophenyl)-3-[hydroxy(propoxy)methylidene]-2-methylidene-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinolin-5-one
SMILESC=C1N=C2C[C@H](c3cccs3)CC(=O)C2[C@@H](c2ccc(F)cc2)/C1=C(/O)OCCC
InChIInChI=1S/C24H24FNO3S/c1-3-10-29-24(28)21-14(2)26-18-12-16(20-5-4-11-30-20)13-19(27)23(18)22(21)15-6-8-17(25)9-7-15/h4-9,11,16,22-23,28H,2-3,10,12-13H2,1H3/b24-21-/t16-,22-,23?/m0/s1
InChIKeyVNJFDKGSXDAJTR-UFKHSJGLSA-N
MW425.53 g/mol
LogP5.90
Rot. Bonds5

About (3E,4S,7S)-4-(4-fluorophenyl)-3-[hydroxy(propoxy)methylidene]-2-methylidene-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinolin-5-one

(3E,4S,7S)-4-(4-fluorophenyl)-3-[hydroxy(propoxy)methylidene]-2-methylidene-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinolin-5-one (PubChem CID 7013130) has the molecular formula C24H24FNO3S and a molecular weight of 425.53 g/mol. Its IUPAC name is (3E,4S,7S)-4-(4-fluorophenyl)-3-[hydroxy(propoxy)methylidene]-2-methylidene-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinolin-5-one.

Molecular Properties

Compound Name(3E,4S,7S)-4-(4-fluorophenyl)-3-[hydroxy(propoxy)methylidene]-2-methylidene-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinolin-5-one
PubChem CID7013130
Molecular FormulaC24H24FNO3S
Molecular Weight425.53 g/mol
Exact Mass425.15
IUPAC Name(3E,4S,7S)-4-(4-fluorophenyl)-3-[hydroxy(propoxy)methylidene]-2-methylidene-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinolin-5-one
SMILESC=C1N=C2C[C@H](c3cccs3)CC(=O)C2[C@@H](c2ccc(F)cc2)/C1=C(/O)OCCC
InChIInChI=1S/C24H24FNO3S/c1-3-10-29-24(28)21-14(2)26-18-12-16(20-5-4-11-30-20)13-19(27)23(18)22(21)15-6-8-17(25)9-7-15/h4-9,11,16,22-23,28H,2-3,10,12-13H2,1H3/b24-21-/t16-,22-,23?/m0/s1
InChIKeyVNJFDKGSXDAJTR-UFKHSJGLSA-N
XLogP5.90
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (3E,4S,7S)-4-(4-fluorophenyl)-3-[hydroxy(propoxy)methylidene]-2-methylidene-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinolin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (4R,4aS,7S)-4-(2-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7356258
benzyl (4S,4aS,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6963255
(3S,12R,12aS)-3-(4-fluorophenyl)-12-thiophen-2-yl-3,4,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 6984525
(4R,7S)-4-(3,4-dihydroxyphenyl)-7-thiophen-2-yl-2,4,4a,6,7,8-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 170921532
propyl (4R,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7088594
2-methylpropyl (4R,4aR,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6963238
2-[4-(8-oxo-6-thiophen-2-yl-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenoxy]acetic acid
CID 170921529
ethyl (4R,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7902538
9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 23833498
(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588588
(6S,9R)-5-acetyl-6-(4-fluorophenyl)-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1015336
methyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7089929

Frequently Asked Questions

What is the IUPAC name of (3E,4S,7S)-4-(4-fluorophenyl)-3-[hydroxy(propoxy)methylidene]-2-methylidene-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinolin-5-one?
The IUPAC name of (3E,4S,7S)-4-(4-fluorophenyl)-3-[hydroxy(propoxy)methylidene]-2-methylidene-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinolin-5-one (CID 7013130) is (3E,4S,7S)-4-(4-fluorophenyl)-3-[hydroxy(propoxy)methylidene]-2-methylidene-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinolin-5-one.
What is the SMILES notation for (3E,4S,7S)-4-(4-fluorophenyl)-3-[hydroxy(propoxy)methylidene]-2-methylidene-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinolin-5-one?
The canonical SMILES for (3E,4S,7S)-4-(4-fluorophenyl)-3-[hydroxy(propoxy)methylidene]-2-methylidene-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinolin-5-one is C=C1N=C2C[C@H](c3cccs3)CC(=O)C2[C@@H](c2ccc(F)cc2)/C1=C(/O)OCCC.
What is the InChIKey of (3E,4S,7S)-4-(4-fluorophenyl)-3-[hydroxy(propoxy)methylidene]-2-methylidene-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinolin-5-one?
The InChIKey is VNJFDKGSXDAJTR-UFKHSJGLSA-N. The full InChI is InChI=1S/C24H24FNO3S/c1-3-10-29-24(28)21-14(2)26-18-12-16(20-5-4-11-30-20)13-19(27)23(18)22(21)15-6-8-17(25)9-7-15/h4-9,11,16,22-23,28H,2-3,10,12-13H2,1H3/b24-21-/t16-,22-,23?/m0/s1.
What are the key properties of (3E,4S,7S)-4-(4-fluorophenyl)-3-[hydroxy(propoxy)methylidene]-2-methylidene-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinolin-5-one?
(3E,4S,7S)-4-(4-fluorophenyl)-3-[hydroxy(propoxy)methylidene]-2-methylidene-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinolin-5-one has a molecular weight of 425.53 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4S,7S)-4-(4-fluorophenyl)-3-[hydroxy(propoxy)methylidene]-2-methylidene-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinolin-5-one is sourced from PubChem (CID 7013130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).