2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(2,5-dichlorothiophen-3-yl)ethanone

C15H19Cl2NOS — CID 102727232

IUPAC2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(2,5-dichlorothiophen-3-yl)ethanone
SMILESO=C(CN1CCC[C@H]2CCCC[C@H]21)c1cc(Cl)sc1Cl
InChIInChI=1S/C15H19Cl2NOS/c16-14-8-11(15(17)20-14)13(19)9-18-7-3-5-10-4-1-2-6-12(10)18/h8,10,12H,1-7,9H2/t10-,12-/m1/s1
InChIKeyZSKPCVDORRFHRB-ZYHUDNBSSA-N
MW332.30 g/mol
LogP4.89
Rot. Bonds3

About 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(2,5-dichlorothiophen-3-yl)ethanone

2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(2,5-dichlorothiophen-3-yl)ethanone (PubChem CID 102727232) has the molecular formula C15H19Cl2NOS and a molecular weight of 332.30 g/mol. Its IUPAC name is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(2,5-dichlorothiophen-3-yl)ethanone.

Molecular Properties

Compound Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(2,5-dichlorothiophen-3-yl)ethanone
PubChem CID102727232
Molecular FormulaC15H19Cl2NOS
Molecular Weight332.30 g/mol
Exact Mass331.06
IUPAC Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(2,5-dichlorothiophen-3-yl)ethanone
SMILESO=C(CN1CCC[C@H]2CCCC[C@H]21)c1cc(Cl)sc1Cl
InChIInChI=1S/C15H19Cl2NOS/c16-14-8-11(15(17)20-14)13(19)9-18-7-3-5-10-4-1-2-6-12(10)18/h8,10,12H,1-7,9H2/t10-,12-/m1/s1
InChIKeyZSKPCVDORRFHRB-ZYHUDNBSSA-N
XLogP4.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(2,5-dichlorothiophen-3-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone
CID 43228932
2-(azepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone
CID 43227260
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(2,4-difluorophenyl)ethanone
CID 43228924
1-(2,5-dichlorothiophen-3-yl)-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 104967877
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(5-methylthiophen-2-yl)ethanone
CID 102727266
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid
CID 43409735
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-thiophen-2-ylethanone
CID 43228899
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid;hydrochloride
CID 67010209
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-bromophenyl)ethanone
CID 43228898
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2,4-dihydroxyphenyl)ethanone
CID 82749840
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(3,4-difluorophenyl)ethanone
CID 43228918
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(5-methylthiophen-2-yl)ethanone
CID 65319921

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(2,5-dichlorothiophen-3-yl)ethanone?
The IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(2,5-dichlorothiophen-3-yl)ethanone (CID 102727232) is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(2,5-dichlorothiophen-3-yl)ethanone.
What is the SMILES notation for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(2,5-dichlorothiophen-3-yl)ethanone?
The canonical SMILES for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(2,5-dichlorothiophen-3-yl)ethanone is O=C(CN1CCC[C@H]2CCCC[C@H]21)c1cc(Cl)sc1Cl.
What is the InChIKey of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(2,5-dichlorothiophen-3-yl)ethanone?
The InChIKey is ZSKPCVDORRFHRB-ZYHUDNBSSA-N. The full InChI is InChI=1S/C15H19Cl2NOS/c16-14-8-11(15(17)20-14)13(19)9-18-7-3-5-10-4-1-2-6-12(10)18/h8,10,12H,1-7,9H2/t10-,12-/m1/s1.
What are the key properties of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(2,5-dichlorothiophen-3-yl)ethanone?
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(2,5-dichlorothiophen-3-yl)ethanone has a molecular weight of 332.30 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(2,5-dichlorothiophen-3-yl)ethanone is sourced from PubChem (CID 102727232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).