3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-chloro-5-ethylthiophen-3-yl)methanone;ethane

C18H28ClNOS — CID 143816900

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-chloro-5-ethylthiophen-3-yl)methanone;ethane
SMILESCC.CCc1cc(C(=O)N2CCCC3CCCCC32)c(Cl)s1
InChIInChI=1S/C16H22ClNOS.C2H6/c1-2-12-10-13(15(17)20-12)16(19)18-9-5-7-11-6-3-4-8-14(11)18;1-2/h10-11,14H,2-9H2,1H3;1-2H3
InChIKeyNGZXTDBCUJVNQM-UHFFFAOYSA-N
MW341.95 g/mol
LogP5.78
Rot. Bonds2

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-chloro-5-ethylthiophen-3-yl)methanone;ethane

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-chloro-5-ethylthiophen-3-yl)methanone;ethane (PubChem CID 143816900) has the molecular formula C18H28ClNOS and a molecular weight of 341.95 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-chloro-5-ethylthiophen-3-yl)methanone;ethane.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-chloro-5-ethylthiophen-3-yl)methanone;ethane
PubChem CID143816900
Molecular FormulaC18H28ClNOS
Molecular Weight341.95 g/mol
Exact Mass341.16
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-chloro-5-ethylthiophen-3-yl)methanone;ethane
SMILESCC.CCc1cc(C(=O)N2CCCC3CCCCC32)c(Cl)s1
InChIInChI=1S/C16H22ClNOS.C2H6/c1-2-12-10-13(15(17)20-12)16(19)18-9-5-7-11-6-3-4-8-14(11)18;1-2/h10-11,14H,2-9H2,1H3;1-2H3
InChIKeyNGZXTDBCUJVNQM-UHFFFAOYSA-N
XLogP5.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.95
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
(2-chloro-5-hydroxyphenyl)-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 106501693
(2-chloro-5-ethylthiophen-3-yl)-(3-phenylpyrrolidin-1-yl)methanone
CID 42643878
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-methylfuran-3-yl)methanone
CID 71929594
(2-cyclopentylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone
CID 61072247
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-chloro-2-(ethylamino)-4-pyridinyl]methanone
CID 114923871
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(5-chloro-2-hydroxyphenyl)methanone
CID 65321114
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pentylthiophen-3-yl)methanone
CID 42643881
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromo-2-chloro-3-pyridinyl)methanone
CID 94334915
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
CID 51534111

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-ethylthiophen-3-yl)methanone;ethane?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-chloro-5-ethylthiophen-3-yl)methanone;ethane (CID 143816900) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-chloro-5-ethylthiophen-3-yl)methanone;ethane.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-chloro-5-ethylthiophen-3-yl)methanone;ethane?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-chloro-5-ethylthiophen-3-yl)methanone;ethane is CC.CCc1cc(C(=O)N2CCCC3CCCCC32)c(Cl)s1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-chloro-5-ethylthiophen-3-yl)methanone;ethane?
The InChIKey is NGZXTDBCUJVNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNOS.C2H6/c1-2-12-10-13(15(17)20-12)16(19)18-9-5-7-11-6-3-4-8-14(11)18;1-2/h10-11,14H,2-9H2,1H3;1-2H3.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-chloro-5-ethylthiophen-3-yl)methanone;ethane?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-chloro-5-ethylthiophen-3-yl)methanone;ethane has a molecular weight of 341.95 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 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-ethylthiophen-3-yl)methanone;ethane is sourced from PubChem (CID 143816900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).