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Acetic acid;2-(6-thiomorpholin-4-ylpyridazin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

C23H32N4O5S2 — CID 155972643

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACacetic acid;2-(6-thiomorpholin-4-ylpyridazin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCC(=O)O.CC(=O)O.c1cc(N2CCSCC2)nnc1-c1cc2c(s1)C1(CCNCC1)OCC2
InChIInChI=1S/C19H24N4OS2.2C2H4O2/c1-2-17(23-8-11-25-12-9-23)22-21-15(1)16-13-14-3-10-24-19(18(14)26-16)4-6-20-7-5-19;2*1-2(3)4/h1-2,13,20H,3-12H2;2*1H3,(H,3,4)
InChIKeyOOVATCRBUVORHE-UHFFFAOYSA-N
MW508.67 g/mol
LogP3.09
Rot. Bonds2

About Acetic acid;2-(6-thiomorpholin-4-ylpyridazin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

Acetic acid;2-(6-thiomorpholin-4-ylpyridazin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 155972643) has the molecular formula C23H32N4O5S2 and a molecular weight of 508.67 g/mol. Its IUPAC name is acetic acid;2-(6-thiomorpholin-4-ylpyridazin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound NameAcetic acid;2-(6-thiomorpholin-4-ylpyridazin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID155972643
Molecular FormulaC23H32N4O5S2
Molecular Weight508.67 g/mol
Exact Mass508.18
IUPAC Nameacetic acid;2-(6-thiomorpholin-4-ylpyridazin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCC(=O)O.CC(=O)O.c1cc(N2CCSCC2)nnc1-c1cc2c(s1)C1(CCNCC1)OCC2
InChIInChI=1S/C19H24N4OS2.2C2H4O2/c1-2-17(23-8-11-25-12-9-23)22-21-15(1)16-13-14-3-10-24-19(18(14)26-16)4-6-20-7-5-19;2*1-2(3)4/h1-2,13,20H,3-12H2;2*1H3,(H,3,4)
InChIKeyOOVATCRBUVORHE-UHFFFAOYSA-N
XLogP3.09
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of Acetic acid;2-(6-thiomorpholin-4-ylpyridazin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of Acetic acid;2-(6-thiomorpholin-4-ylpyridazin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 155972643) is acetic acid;2-(6-thiomorpholin-4-ylpyridazin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for Acetic acid;2-(6-thiomorpholin-4-ylpyridazin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for Acetic acid;2-(6-thiomorpholin-4-ylpyridazin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is CC(=O)O.CC(=O)O.c1cc(N2CCSCC2)nnc1-c1cc2c(s1)C1(CCNCC1)OCC2.
What is the InChIKey of Acetic acid;2-(6-thiomorpholin-4-ylpyridazin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is OOVATCRBUVORHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS2.2C2H4O2/c1-2-17(23-8-11-25-12-9-23)22-21-15(1)16-13-14-3-10-24-19(18(14)26-16)4-6-20-7-5-19;2*1-2(3)4/h1-2,13,20H,3-12H2;2*1H3,(H,3,4).
What are the key properties of Acetic acid;2-(6-thiomorpholin-4-ylpyridazin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
Acetic acid;2-(6-thiomorpholin-4-ylpyridazin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 508.67 g/mol, XLogP of 3.09, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Acetic acid;2-(6-thiomorpholin-4-ylpyridazin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 155972643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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