3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-chloro-5-(oxan-4-yl)thiophen-3-yl]methanone

C19H26ClNO2S — CID 59542566

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-chloro-5-(oxan-4-yl)thiophen-3-yl]methanone
SMILESO=C(c1cc(C2CCOCC2)sc1Cl)N1CCCC2CCCCC21
InChIInChI=1S/C19H26ClNO2S/c20-18-15(12-17(24-18)14-7-10-23-11-8-14)19(22)21-9-3-5-13-4-1-2-6-16(13)21/h12-14,16H,1-11H2
InChIKeyDYFMGAYIBUTIKX-UHFFFAOYSA-N
MW367.94 g/mol
LogP5.09
Rot. Bonds2

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-chloro-5-(oxan-4-yl)thiophen-3-yl]methanone

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-chloro-5-(oxan-4-yl)thiophen-3-yl]methanone (PubChem CID 59542566) has the molecular formula C19H26ClNO2S and a molecular weight of 367.94 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-chloro-5-(oxan-4-yl)thiophen-3-yl]methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-chloro-5-(oxan-4-yl)thiophen-3-yl]methanone
PubChem CID59542566
Molecular FormulaC19H26ClNO2S
Molecular Weight367.94 g/mol
Exact Mass367.14
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-chloro-5-(oxan-4-yl)thiophen-3-yl]methanone
SMILESO=C(c1cc(C2CCOCC2)sc1Cl)N1CCCC2CCCCC21
InChIInChI=1S/C19H26ClNO2S/c20-18-15(12-17(24-18)14-7-10-23-11-8-14)19(22)21-9-3-5-13-4-1-2-6-16(13)21/h12-14,16H,1-11H2
InChIKeyDYFMGAYIBUTIKX-UHFFFAOYSA-N
XLogP5.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.94
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-chloro-5-ethylthiophen-3-yl)methanone;ethane
CID 143816900
(2-chloro-5-hydroxyphenyl)-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 106501693
5-[(2R)-2-(oxan-4-yl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 129470637
2-chloro-5-cyclohexylthiophene-3-carboxylic acid
CID 114748450
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-chloro-2-hydroxyphenyl)methanone
CID 43422698
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-amino-2,3-dichlorophenyl)methanone
CID 107186081
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone
CID 127895119
4-[(2S)-2-(oxan-4-yl)pyrrolidine-1-carbonyl]benzoic acid
CID 129470732
(2-cyclopentylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone
CID 61072247
azepan-1-yl-[2-chloro-5-(thian-4-yl)thiophen-3-yl]methanone
CID 59542529
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(5-chloro-2-hydroxyphenyl)methanone
CID 65321114
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromo-2-chloro-3-pyridinyl)methanone
CID 94334915

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-chloro-5-(oxan-4-yl)thiophen-3-yl]methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-chloro-5-(oxan-4-yl)thiophen-3-yl]methanone (CID 59542566) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-chloro-5-(oxan-4-yl)thiophen-3-yl]methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-chloro-5-(oxan-4-yl)thiophen-3-yl]methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-chloro-5-(oxan-4-yl)thiophen-3-yl]methanone is O=C(c1cc(C2CCOCC2)sc1Cl)N1CCCC2CCCCC21.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-chloro-5-(oxan-4-yl)thiophen-3-yl]methanone?
The InChIKey is DYFMGAYIBUTIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO2S/c20-18-15(12-17(24-18)14-7-10-23-11-8-14)19(22)21-9-3-5-13-4-1-2-6-16(13)21/h12-14,16H,1-11H2.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-chloro-5-(oxan-4-yl)thiophen-3-yl]methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-chloro-5-(oxan-4-yl)thiophen-3-yl]methanone has a molecular weight of 367.94 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-chloro-5-(oxan-4-yl)thiophen-3-yl]methanone is sourced from PubChem (CID 59542566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).