1'-[(6-bromo-3-pyridinyl)methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

C19H23BrN2OS — CID 169139849

IUPAC1'-[(6-bromo-3-pyridinyl)methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILESCCc1cc2c(s1)CCOC21CCN(Cc2ccc(Br)nc2)CC1
InChIInChI=1S/C19H23BrN2OS/c1-2-15-11-16-17(24-15)5-10-23-19(16)6-8-22(9-7-19)13-14-3-4-18(20)21-12-14/h3-4,11-12H,2,5-10,13H2,1H3
InChIKeyGSSLWNNHINXTKX-UHFFFAOYSA-N
MW407.38 g/mol
LogP4.53
Rot. Bonds3

About 1'-[(6-bromo-3-pyridinyl)methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

1'-[(6-bromo-3-pyridinyl)methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (PubChem CID 169139849) has the molecular formula C19H23BrN2OS and a molecular weight of 407.38 g/mol. Its IUPAC name is 1'-[(6-bromo-3-pyridinyl)methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].

Molecular Properties

Compound Name1'-[(6-bromo-3-pyridinyl)methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
PubChem CID169139849
Molecular FormulaC19H23BrN2OS
Molecular Weight407.38 g/mol
Exact Mass406.07
IUPAC Name1'-[(6-bromo-3-pyridinyl)methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILESCCc1cc2c(s1)CCOC21CCN(Cc2ccc(Br)nc2)CC1
InChIInChI=1S/C19H23BrN2OS/c1-2-15-11-16-17(24-15)5-10-23-19(16)6-8-22(9-7-19)13-14-3-4-18(20)21-12-14/h3-4,11-12H,2,5-10,13H2,1H3
InChIKeyGSSLWNNHINXTKX-UHFFFAOYSA-N
XLogP4.53
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-[(6-bromo-3-pyridinyl)methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The IUPAC name of 1'-[(6-bromo-3-pyridinyl)methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (CID 169139849) is 1'-[(6-bromo-3-pyridinyl)methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].
What is the SMILES notation for 1'-[(6-bromo-3-pyridinyl)methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The canonical SMILES for 1'-[(6-bromo-3-pyridinyl)methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is CCc1cc2c(s1)CCOC21CCN(Cc2ccc(Br)nc2)CC1.
What is the InChIKey of 1'-[(6-bromo-3-pyridinyl)methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The InChIKey is GSSLWNNHINXTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2OS/c1-2-15-11-16-17(24-15)5-10-23-19(16)6-8-22(9-7-19)13-14-3-4-18(20)21-12-14/h3-4,11-12H,2,5-10,13H2,1H3.
What are the key properties of 1'-[(6-bromo-3-pyridinyl)methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
1'-[(6-bromo-3-pyridinyl)methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] has a molecular weight of 407.38 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(6-bromo-3-pyridinyl)methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is sourced from PubChem (CID 169139849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).