oxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]

C25H31NO4S — CID 68912431

IUPACoxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]
SMILESO=C(O)C(=O)O.c1ccc2c(c1)CCC21CCN(CCC2CCCc3sccc32)CC1
InChIInChI=1S/C23H29NS.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/h1-2,4,6,10,17-18H,3,5,7-9,11-16H2;(H,3,4)(H,5,6)
InChIKeyRHWMTLXPCXRXBW-UHFFFAOYSA-N
MW441.59 g/mol
LogP4.69
Rot. Bonds3

About oxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]

oxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine] (PubChem CID 68912431) has the molecular formula C25H31NO4S and a molecular weight of 441.59 g/mol. Its IUPAC name is oxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine].

Molecular Properties

Compound Nameoxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]
PubChem CID68912431
Molecular FormulaC25H31NO4S
Molecular Weight441.59 g/mol
Exact Mass441.20
IUPAC Nameoxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]
SMILESO=C(O)C(=O)O.c1ccc2c(c1)CCC21CCN(CCC2CCCc3sccc32)CC1
InChIInChI=1S/C23H29NS.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/h1-2,4,6,10,17-18H,3,5,7-9,11-16H2;(H,3,4)(H,5,6)
InChIKeyRHWMTLXPCXRXBW-UHFFFAOYSA-N
XLogP4.69
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 54.69
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[1,2-dihydroindene-3,4'-piperidine] 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

4-benzyl-1-[[(3R,4'R)-spiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-4'-yl]methyl]piperidine;oxalic acid
CID 156010809
4-benzyl-1-[[(3R,4'S)-spiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-4'-yl]methyl]piperidine;oxalic acid
CID 156015602
3,3-Dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;oxalic acid
CID 57401131
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
Oxalic acid;4-phenyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine
CID 24983467
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
Oxalic acid;2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-1,3-dihydroisoindole
CID 24983492
N-benzyl-N-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine;oxalic acid
CID 24983510
4-(2,3-dihydro-1H-inden-1-yl)-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine
CID 57855426
1'-[2-(4,5,6,7-Tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]
CID 68912432

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]?
The IUPAC name of oxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine] (CID 68912431) is oxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine].
What is the SMILES notation for oxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]?
The canonical SMILES for oxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine] is O=C(O)C(=O)O.c1ccc2c(c1)CCC21CCN(CCC2CCCc3sccc32)CC1.
What is the InChIKey of oxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]?
The InChIKey is RHWMTLXPCXRXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NS.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/h1-2,4,6,10,17-18H,3,5,7-9,11-16H2;(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[1,2-dihydroindene-3,4'-piperidine]?
oxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine] has a molecular weight of 441.59 g/mol, XLogP of 4.69, 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[1,2-dihydroindene-3,4'-piperidine] is sourced from PubChem (CID 68912431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).