9-(3-acetyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one

C19H18FNO2S — CID 54081931

IUPAC9-(3-acetyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
SMILESCC(=O)c1cc(C2C3=C(CCCC3=O)N=C3CCSC32)ccc1F
InChIInChI=1S/C19H18FNO2S/c1-10(22)12-9-11(5-6-13(12)20)17-18-14(3-2-4-16(18)23)21-15-7-8-24-19(15)17/h5-6,9,17,19H,2-4,7-8H2,1H3
InChIKeyMNSXKSIUXFNSPH-UHFFFAOYSA-N
MW343.42 g/mol
LogP4.08
Rot. Bonds2

About 9-(3-acetyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one

9-(3-acetyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one (PubChem CID 54081931) has the molecular formula C19H18FNO2S and a molecular weight of 343.42 g/mol. Its IUPAC name is 9-(3-acetyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one.

Molecular Properties

Compound Name9-(3-acetyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
PubChem CID54081931
Molecular FormulaC19H18FNO2S
Molecular Weight343.42 g/mol
Exact Mass343.10
IUPAC Name9-(3-acetyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
SMILESCC(=O)c1cc(C2C3=C(CCCC3=O)N=C3CCSC32)ccc1F
InChIInChI=1S/C19H18FNO2S/c1-10(22)12-9-11(5-6-13(12)20)17-18-14(3-2-4-16(18)23)21-15-7-8-24-19(15)17/h5-6,9,17,19H,2-4,7-8H2,1H3
InChIKeyMNSXKSIUXFNSPH-UHFFFAOYSA-N
XLogP4.08
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-(3-acetyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one with MolForge

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Launch Full Analysis

Related Compounds

(9S)-9-(3-ethenyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 57005881
9-(4-chloro-3-methylphenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 57197751
9-(4-bromo-3-nitrophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 57094624
9-(3-bromo-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b][1,7]naphthyridin-8-one
CID 91521264
10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,10,10a-octahydrothiopyrano[3,2-b][1,7]naphthyridin-9-one
CID 90766230
2-propoxyethyl (4S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7272481
methyl (4R)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6936394
8-(5-bromo-2-hydroxyphenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-dien-6-one
CID 57262887
propan-2-yl (4S)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6969403
(4S)-4-(4-chlorophenyl)-2-methyl-N-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide
CID 7449117
methyl (4S)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6960447
ethyl (4S)-4-(3-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089370

Frequently Asked Questions

What is the IUPAC name of 9-(3-acetyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The IUPAC name of 9-(3-acetyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one (CID 54081931) is 9-(3-acetyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one.
What is the SMILES notation for 9-(3-acetyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The canonical SMILES for 9-(3-acetyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one is CC(=O)c1cc(C2C3=C(CCCC3=O)N=C3CCSC32)ccc1F.
What is the InChIKey of 9-(3-acetyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The InChIKey is MNSXKSIUXFNSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2S/c1-10(22)12-9-11(5-6-13(12)20)17-18-14(3-2-4-16(18)23)21-15-7-8-24-19(15)17/h5-6,9,17,19H,2-4,7-8H2,1H3.
What are the key properties of 9-(3-acetyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
9-(3-acetyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one has a molecular weight of 343.42 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-acetyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one is sourced from PubChem (CID 54081931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).