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

C26H29NO3S — CID 70677247

IUPAC1'-benzyl-5-methoxy-2-(4-methoxyphenyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCOc1ccc(-c2cc3c(s2)C2(CCN(Cc4ccccc4)CC2)OC(OC)C3)cc1
InChIInChI=1S/C26H29NO3S/c1-28-22-10-8-20(9-11-22)23-16-21-17-24(29-2)30-26(25(21)31-23)12-14-27(15-13-26)18-19-6-4-3-5-7-19/h3-11,16,24H,12-15,17-18H2,1-2H3
InChIKeyGMHWPQAZYKINBV-UHFFFAOYSA-N
MW435.59 g/mol
LogP5.46
Rot. Bonds5

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

1'-benzyl-5-methoxy-2-(4-methoxyphenyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 70677247) has the molecular formula C26H29NO3S and a molecular weight of 435.59 g/mol. Its IUPAC name is 1'-benzyl-5-methoxy-2-(4-methoxyphenyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name1'-benzyl-5-methoxy-2-(4-methoxyphenyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID70677247
Molecular FormulaC26H29NO3S
Molecular Weight435.59 g/mol
Exact Mass435.19
IUPAC Name1'-benzyl-5-methoxy-2-(4-methoxyphenyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCOc1ccc(-c2cc3c(s2)C2(CCN(Cc4ccccc4)CC2)OC(OC)C3)cc1
InChIInChI=1S/C26H29NO3S/c1-28-22-10-8-20(9-11-22)23-16-21-17-24(29-2)30-26(25(21)31-23)12-14-27(15-13-26)18-19-6-4-3-5-7-19/h3-11,16,24H,12-15,17-18H2,1-2H3
InChIKeyGMHWPQAZYKINBV-UHFFFAOYSA-N
XLogP5.46
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-5-methoxy-2-(4-methoxyphenyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of 1'-benzyl-5-methoxy-2-(4-methoxyphenyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 70677247) is 1'-benzyl-5-methoxy-2-(4-methoxyphenyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for 1'-benzyl-5-methoxy-2-(4-methoxyphenyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for 1'-benzyl-5-methoxy-2-(4-methoxyphenyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is COc1ccc(-c2cc3c(s2)C2(CCN(Cc4ccccc4)CC2)OC(OC)C3)cc1.
What is the InChIKey of 1'-benzyl-5-methoxy-2-(4-methoxyphenyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is GMHWPQAZYKINBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO3S/c1-28-22-10-8-20(9-11-22)23-16-21-17-24(29-2)30-26(25(21)31-23)12-14-27(15-13-26)18-19-6-4-3-5-7-19/h3-11,16,24H,12-15,17-18H2,1-2H3.
What are the key properties of 1'-benzyl-5-methoxy-2-(4-methoxyphenyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
1'-benzyl-5-methoxy-2-(4-methoxyphenyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 435.59 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-5-methoxy-2-(4-methoxyphenyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 70677247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).