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

C18H18ClNOS — CID 57197751

IUPAC9-(4-chloro-3-methylphenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
SMILESCc1cc(C2C3=C(CCCC3=O)N=C3CCSC32)ccc1Cl
InChIInChI=1S/C18H18ClNOS/c1-10-9-11(5-6-12(10)19)16-17-13(3-2-4-15(17)21)20-14-7-8-22-18(14)16/h5-6,9,16,18H,2-4,7-8H2,1H3
InChIKeyVHTMPTVGOHDTFC-UHFFFAOYSA-N
MW331.87 g/mol
LogP4.70
Rot. Bonds1

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

9-(4-chloro-3-methylphenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one (PubChem CID 57197751) has the molecular formula C18H18ClNOS and a molecular weight of 331.87 g/mol. Its IUPAC name is 9-(4-chloro-3-methylphenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one.

Molecular Properties

Compound Name9-(4-chloro-3-methylphenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
PubChem CID57197751
Molecular FormulaC18H18ClNOS
Molecular Weight331.87 g/mol
Exact Mass331.08
IUPAC Name9-(4-chloro-3-methylphenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
SMILESCc1cc(C2C3=C(CCCC3=O)N=C3CCSC32)ccc1Cl
InChIInChI=1S/C18H18ClNOS/c1-10-9-11(5-6-12(10)19)16-17-13(3-2-4-15(17)21)20-14-7-8-22-18(14)16/h5-6,9,16,18H,2-4,7-8H2,1H3
InChIKeyVHTMPTVGOHDTFC-UHFFFAOYSA-N
XLogP4.70
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(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-(3-acetyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 54081931
(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-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
propan-2-yl (4S)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6969403
10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,10,10a-octahydrothiopyrano[3,2-b][1,7]naphthyridin-9-one
CID 90766230
benzyl (4S)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6967961
methyl (4R)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6936394
(9S)-9-(2,4-dichlorophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 6965173
8-(5-bromo-2-hydroxyphenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-dien-6-one
CID 57262887
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-(4-chloro-3-methylphenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The IUPAC name of 9-(4-chloro-3-methylphenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one (CID 57197751) is 9-(4-chloro-3-methylphenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one.
What is the SMILES notation for 9-(4-chloro-3-methylphenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The canonical SMILES for 9-(4-chloro-3-methylphenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one is Cc1cc(C2C3=C(CCCC3=O)N=C3CCSC32)ccc1Cl.
What is the InChIKey of 9-(4-chloro-3-methylphenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The InChIKey is VHTMPTVGOHDTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNOS/c1-10-9-11(5-6-12(10)19)16-17-13(3-2-4-15(17)21)20-14-7-8-22-18(14)16/h5-6,9,16,18H,2-4,7-8H2,1H3.
What are the key properties of 9-(4-chloro-3-methylphenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
9-(4-chloro-3-methylphenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one has a molecular weight of 331.87 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chloro-3-methylphenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one is sourced from PubChem (CID 57197751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).