oxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[indene-1,4'-piperidine]

C25H29NO4S — CID 68912588

IUPACoxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[indene-1,4'-piperidine]
SMILESC1=CC2(CCN(CCC3CCCc4sccc43)CC2)c2ccccc21.O=C(O)C(=O)O
InChIInChI=1S/C23H27NS.C2H2O4/c1-2-6-21-19(4-1)8-11-23(21)12-15-24(16-13-23)14-9-18-5-3-7-22-20(18)10-17-25-22;3-1(4)2(5)6/h1-2,4,6,8,10-11,17-18H,3,5,7,9,12-16H2;(H,3,4)(H,5,6)
InChIKeyHFLPPJLPGLSDJG-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.77
Rot. Bonds3

About oxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[indene-1,4'-piperidine]

oxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[indene-1,4'-piperidine] (PubChem CID 68912588) has the molecular formula C25H29NO4S and a molecular weight of 439.58 g/mol. Its IUPAC name is oxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[indene-1,4'-piperidine].

Molecular Properties

Compound Nameoxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[indene-1,4'-piperidine]
PubChem CID68912588
Molecular FormulaC25H29NO4S
Molecular Weight439.58 g/mol
Exact Mass439.18
IUPAC Nameoxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[indene-1,4'-piperidine]
SMILESC1=CC2(CCN(CCC3CCCc4sccc43)CC2)c2ccccc21.O=C(O)C(=O)O
InChIInChI=1S/C23H27NS.C2H2O4/c1-2-6-21-19(4-1)8-11-23(21)12-15-24(16-13-23)14-9-18-5-3-7-22-20(18)10-17-25-22;3-1(4)2(5)6/h1-2,4,6,8,10-11,17-18H,3,5,7,9,12-16H2;(H,3,4)(H,5,6)
InChIKeyHFLPPJLPGLSDJG-UHFFFAOYSA-N
XLogP4.77
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze oxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[indene-1,4'-piperidine] with MolForge

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Related Compounds

2-methylspiro[1H-isoindole-3,4'-6,7-dihydro-5H-1-benzothiophene];oxalic acid
CID 44370228
3,3-Dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;oxalic acid
CID 57401131
oxalic acid;2-propylspiro[1H-isoindole-3,4'-6,7-dihydro-5H-1-benzothiophene]
CID 44370211
Oxalic acid;1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine
CID 68917803
4-[3,5-Bis(trifluoromethyl)phenyl]-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid
CID 87621933
3-(1-Ethylpiperidin-4-yl)-1-benzothiophene-4-carbonitrile;oxalic acid
CID 18797431
N,N-dimethyl-3-(3-phenyl-1-benzothiophen-2-yl)propan-1-amine;oxalic acid
CID 20210825
N,N-dimethyl-5-(3-phenyl-1-benzothiophen-2-yl)pentan-1-amine;oxalic acid
CID 20210838
Oxalic acid;4-phenyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine
CID 24983467
(2E)-N-benzyl-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)-N-methylethanamine;oxalic acid
CID 24983485
1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-phenylpiperidine;oxalic acid
CID 24983487
1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-methylpiperidine;oxalic acid
CID 24983488

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[indene-1,4'-piperidine]?
The IUPAC name of oxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[indene-1,4'-piperidine] (CID 68912588) is oxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[indene-1,4'-piperidine].
What is the SMILES notation for oxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[indene-1,4'-piperidine]?
The canonical SMILES for oxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[indene-1,4'-piperidine] is C1=CC2(CCN(CCC3CCCc4sccc43)CC2)c2ccccc21.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[indene-1,4'-piperidine]?
The InChIKey is HFLPPJLPGLSDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NS.C2H2O4/c1-2-6-21-19(4-1)8-11-23(21)12-15-24(16-13-23)14-9-18-5-3-7-22-20(18)10-17-25-22;3-1(4)2(5)6/h1-2,4,6,8,10-11,17-18H,3,5,7,9,12-16H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[indene-1,4'-piperidine]?
oxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[indene-1,4'-piperidine] has a molecular weight of 439.58 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[indene-1,4'-piperidine] is sourced from PubChem (CID 68912588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).