(5R)-3-(2-chloro-1-benzothiophen-6-yl)-2-methylidenespiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]

C18H19ClN2OS — CID 142084310

IUPAC(5R)-3-(2-chloro-1-benzothiophen-6-yl)-2-methylidenespiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]
SMILESC=C1O[C@]2(CN3CCC2CC3)CN1c1ccc2cc(Cl)sc2c1
InChIInChI=1S/C18H19ClN2OS/c1-12-21(15-3-2-13-8-17(19)23-16(13)9-15)11-18(22-12)10-20-6-4-14(18)5-7-20/h2-3,8-9,14H,1,4-7,10-11H2/t18-/m1/s1
InChIKeyDEQXVHVHTNSYLB-GOSISDBHSA-N
MW346.88 g/mol
LogP4.33
Rot. Bonds1

About (5R)-3-(2-chloro-1-benzothiophen-6-yl)-2-methylidenespiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]

(5R)-3-(2-chloro-1-benzothiophen-6-yl)-2-methylidenespiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane] (PubChem CID 142084310) has the molecular formula C18H19ClN2OS and a molecular weight of 346.88 g/mol. Its IUPAC name is (5R)-3-(2-chloro-1-benzothiophen-6-yl)-2-methylidenespiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane].

Molecular Properties

Compound Name(5R)-3-(2-chloro-1-benzothiophen-6-yl)-2-methylidenespiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]
PubChem CID142084310
Molecular FormulaC18H19ClN2OS
Molecular Weight346.88 g/mol
Exact Mass346.09
IUPAC Name(5R)-3-(2-chloro-1-benzothiophen-6-yl)-2-methylidenespiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]
SMILESC=C1O[C@]2(CN3CCC2CC3)CN1c1ccc2cc(Cl)sc2c1
InChIInChI=1S/C18H19ClN2OS/c1-12-21(15-3-2-13-8-17(19)23-16(13)9-15)11-18(22-12)10-20-6-4-14(18)5-7-20/h2-3,8-9,14H,1,4-7,10-11H2/t18-/m1/s1
InChIKeyDEQXVHVHTNSYLB-GOSISDBHSA-N
XLogP4.33
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5R)-3-(2-chloro-1-benzothiophen-6-yl)-2-methylidenespiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane] with MolForge

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Launch Full Analysis

Related Compounds

(5R)-3-(3-bromo-1-benzothiophen-5-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 11647636
(3R)-5'-(5-chlorothiophen-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]
CID 10246214
(5R)-3-(4-methylthiophen-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 11427027
3-(5-quinolin-7-ylthiophen-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 69058127
5',6'-dichlorospiro[1-azabicyclo[2.2.2]octane-3,2'-3H-imidazo[2,1-b][1,3]oxazole]
CID 121320364
3-(5-thiophen-2-ylfuran-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 69053972
N-[2-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137211226
(5S)-3-thiophen-2-ylspiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 91139368
(5R)-3-(5-pyrimidin-2-ylthiophen-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 11348449
3-(5-pyridin-4-ylfuran-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 69053381
(5R)-3-(5-pyridin-3-ylthiophen-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 11325305
3-(5-pyridin-3-ylthiophen-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 69053732

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(2-chloro-1-benzothiophen-6-yl)-2-methylidenespiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]?
The IUPAC name of (5R)-3-(2-chloro-1-benzothiophen-6-yl)-2-methylidenespiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane] (CID 142084310) is (5R)-3-(2-chloro-1-benzothiophen-6-yl)-2-methylidenespiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane].
What is the SMILES notation for (5R)-3-(2-chloro-1-benzothiophen-6-yl)-2-methylidenespiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]?
The canonical SMILES for (5R)-3-(2-chloro-1-benzothiophen-6-yl)-2-methylidenespiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane] is C=C1O[C@]2(CN3CCC2CC3)CN1c1ccc2cc(Cl)sc2c1.
What is the InChIKey of (5R)-3-(2-chloro-1-benzothiophen-6-yl)-2-methylidenespiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]?
The InChIKey is DEQXVHVHTNSYLB-GOSISDBHSA-N. The full InChI is InChI=1S/C18H19ClN2OS/c1-12-21(15-3-2-13-8-17(19)23-16(13)9-15)11-18(22-12)10-20-6-4-14(18)5-7-20/h2-3,8-9,14H,1,4-7,10-11H2/t18-/m1/s1.
What are the key properties of (5R)-3-(2-chloro-1-benzothiophen-6-yl)-2-methylidenespiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]?
(5R)-3-(2-chloro-1-benzothiophen-6-yl)-2-methylidenespiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane] has a molecular weight of 346.88 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(2-chloro-1-benzothiophen-6-yl)-2-methylidenespiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane] is sourced from PubChem (CID 142084310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).