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

C19H18FNOS — CID 57005881

IUPAC(9S)-9-(3-ethenyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
SMILESC=Cc1cc([C@H]2C3=C(CCCC3=O)N=C3CCSC32)ccc1F
InChIInChI=1S/C19H18FNOS/c1-2-11-10-12(6-7-13(11)20)17-18-14(4-3-5-16(18)22)21-15-8-9-23-19(15)17/h2,6-7,10,17,19H,1,3-5,8-9H2/t17-,19?/m0/s1
InChIKeyYJWKBQZUXFDLLX-KKFHFHRHSA-N
MW327.42 g/mol
LogP4.52
Rot. Bonds2

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

(9S)-9-(3-ethenyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one (PubChem CID 57005881) has the molecular formula C19H18FNOS and a molecular weight of 327.42 g/mol. Its IUPAC name is (9S)-9-(3-ethenyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one.

Molecular Properties

Compound Name(9S)-9-(3-ethenyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
PubChem CID57005881
Molecular FormulaC19H18FNOS
Molecular Weight327.42 g/mol
Exact Mass327.11
IUPAC Name(9S)-9-(3-ethenyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
SMILESC=Cc1cc([C@H]2C3=C(CCCC3=O)N=C3CCSC32)ccc1F
InChIInChI=1S/C19H18FNOS/c1-2-11-10-12(6-7-13(11)20)17-18-14(4-3-5-16(18)22)21-15-8-9-23-19(15)17/h2,6-7,10,17,19H,1,3-5,8-9H2/t17-,19?/m0/s1
InChIKeyYJWKBQZUXFDLLX-KKFHFHRHSA-N
XLogP4.52
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-(3-acetyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 54081931
(9R)-9-(2,1,3-benzoxadiazol-5-yl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 91023090
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
9-(3-ethenyl-4-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 18186998
8-(5-bromo-2-hydroxyphenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-dien-6-one
CID 57262887
7-(3-bromo-4-fluorophenyl)-5-methyl-2,3,7,7a-tetrahydrothieno[3,2-b]pyridine-6-carbonitrile
CID 54092795
(9S)-9-(2,4-dichlorophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 6965173
2-propoxyethyl (4S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7272481
(9S)-9-(3,5-dichloro-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 7317317

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(3-ethenyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The IUPAC name of (9S)-9-(3-ethenyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one (CID 57005881) is (9S)-9-(3-ethenyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one.
What is the SMILES notation for (9S)-9-(3-ethenyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The canonical SMILES for (9S)-9-(3-ethenyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one is C=Cc1cc([C@H]2C3=C(CCCC3=O)N=C3CCSC32)ccc1F.
What is the InChIKey of (9S)-9-(3-ethenyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The InChIKey is YJWKBQZUXFDLLX-KKFHFHRHSA-N. The full InChI is InChI=1S/C19H18FNOS/c1-2-11-10-12(6-7-13(11)20)17-18-14(4-3-5-16(18)22)21-15-8-9-23-19(15)17/h2,6-7,10,17,19H,1,3-5,8-9H2/t17-,19?/m0/s1.
What are the key properties of (9S)-9-(3-ethenyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
(9S)-9-(3-ethenyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one has a molecular weight of 327.42 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(3-ethenyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one is sourced from PubChem (CID 57005881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).