1'-benzyl-5-methoxy-2-(4-nitrophenyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

C25H26N2O4S — CID 70677249

IUPAC1'-benzyl-5-methoxy-2-(4-nitrophenyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCOC1Cc2cc(-c3ccc([N+](=O)[O-])cc3)sc2C2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C25H26N2O4S/c1-30-23-16-20-15-22(19-7-9-21(10-8-19)27(28)29)32-24(20)25(31-23)11-13-26(14-12-25)17-18-5-3-2-4-6-18/h2-10,15,23H,11-14,16-17H2,1H3
InChIKeyXHDOQVPXSMNFMM-UHFFFAOYSA-N
MW450.56 g/mol
LogP5.36
Rot. Bonds5

About 1'-benzyl-5-methoxy-2-(4-nitrophenyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

1'-benzyl-5-methoxy-2-(4-nitrophenyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 70677249) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is 1'-benzyl-5-methoxy-2-(4-nitrophenyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name1'-benzyl-5-methoxy-2-(4-nitrophenyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID70677249
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name1'-benzyl-5-methoxy-2-(4-nitrophenyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCOC1Cc2cc(-c3ccc([N+](=O)[O-])cc3)sc2C2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C25H26N2O4S/c1-30-23-16-20-15-22(19-7-9-21(10-8-19)27(28)29)32-24(20)25(31-23)11-13-26(14-12-25)17-18-5-3-2-4-6-18/h2-10,15,23H,11-14,16-17H2,1H3
InChIKeyXHDOQVPXSMNFMM-UHFFFAOYSA-N
XLogP5.36
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-5-methoxy-2-(4-nitrophenyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of 1'-benzyl-5-methoxy-2-(4-nitrophenyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 70677249) is 1'-benzyl-5-methoxy-2-(4-nitrophenyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for 1'-benzyl-5-methoxy-2-(4-nitrophenyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for 1'-benzyl-5-methoxy-2-(4-nitrophenyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is COC1Cc2cc(-c3ccc([N+](=O)[O-])cc3)sc2C2(CCN(Cc3ccccc3)CC2)O1.
What is the InChIKey of 1'-benzyl-5-methoxy-2-(4-nitrophenyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is XHDOQVPXSMNFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-30-23-16-20-15-22(19-7-9-21(10-8-19)27(28)29)32-24(20)25(31-23)11-13-26(14-12-25)17-18-5-3-2-4-6-18/h2-10,15,23H,11-14,16-17H2,1H3.
What are the key properties of 1'-benzyl-5-methoxy-2-(4-nitrophenyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
1'-benzyl-5-methoxy-2-(4-nitrophenyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 450.56 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-5-methoxy-2-(4-nitrophenyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 70677249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).