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

C19H27NOS2 — CID 68789274

IUPAC[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(thian-4-yl)thiophen-3-yl]methanone
SMILESO=C(c1csc(C2CCSCC2)c1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C19H27NOS2/c21-19(20-9-3-5-14-4-1-2-6-17(14)20)16-12-18(23-13-16)15-7-10-22-11-8-15/h12-15,17H,1-11H2/t14-,17-/m1/s1
InChIKeyMVGVOJQZWGTEBN-RHSMWYFYSA-N
MW349.57 g/mol
LogP5.15
Rot. Bonds2

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

[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(thian-4-yl)thiophen-3-yl]methanone (PubChem CID 68789274) has the molecular formula C19H27NOS2 and a molecular weight of 349.57 g/mol. Its IUPAC name is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(thian-4-yl)thiophen-3-yl]methanone.

Molecular Properties

Compound Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(thian-4-yl)thiophen-3-yl]methanone
PubChem CID68789274
Molecular FormulaC19H27NOS2
Molecular Weight349.57 g/mol
Exact Mass349.15
IUPAC Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(thian-4-yl)thiophen-3-yl]methanone
SMILESO=C(c1csc(C2CCSCC2)c1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C19H27NOS2/c21-19(20-9-3-5-14-4-1-2-6-17(14)20)16-12-18(23-13-16)15-7-10-22-11-8-15/h12-15,17H,1-11H2/t14-,17-/m1/s1
InChIKeyMVGVOJQZWGTEBN-RHSMWYFYSA-N
XLogP5.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.57
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(thian-4-yl)thiophen-3-yl]methanone?
The IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(thian-4-yl)thiophen-3-yl]methanone (CID 68789274) is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(thian-4-yl)thiophen-3-yl]methanone.
What is the SMILES notation for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(thian-4-yl)thiophen-3-yl]methanone?
The canonical SMILES for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(thian-4-yl)thiophen-3-yl]methanone is O=C(c1csc(C2CCSCC2)c1)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(thian-4-yl)thiophen-3-yl]methanone?
The InChIKey is MVGVOJQZWGTEBN-RHSMWYFYSA-N. The full InChI is InChI=1S/C19H27NOS2/c21-19(20-9-3-5-14-4-1-2-6-17(14)20)16-12-18(23-13-16)15-7-10-22-11-8-15/h12-15,17H,1-11H2/t14-,17-/m1/s1.
What are the key properties of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(thian-4-yl)thiophen-3-yl]methanone?
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(thian-4-yl)thiophen-3-yl]methanone has a molecular weight of 349.57 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(thian-4-yl)thiophen-3-yl]methanone is sourced from PubChem (CID 68789274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).