3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one

C21H25NO3S — CID 157029212

IUPAC3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
SMILESC/C=C\C(=C/C=C(\C)CC)c1csc2c(=O)cc(N3CCOCC3)oc12
InChIInChI=1S/C21H25NO3S/c1-4-6-16(8-7-15(3)5-2)17-14-26-21-18(23)13-19(25-20(17)21)22-9-11-24-12-10-22/h4,6-8,13-14H,5,9-12H2,1-3H3/b6-4-,15-7+,16-8+
InChIKeyOKQBQMGVYWFXGC-FYZDSWESSA-N
MW371.50 g/mol
LogP5.01
Rot. Bonds5

About 3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one

3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one (PubChem CID 157029212) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one.

Molecular Properties

Compound Name3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
PubChem CID157029212
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
SMILESC/C=C\C(=C/C=C(\C)CC)c1csc2c(=O)cc(N3CCOCC3)oc12
InChIInChI=1S/C21H25NO3S/c1-4-6-16(8-7-15(3)5-2)17-14-26-21-18(23)13-19(25-20(17)21)22-9-11-24-12-10-22/h4,6-8,13-14H,5,9-12H2,1-3H3/b6-4-,15-7+,16-8+
InChIKeyOKQBQMGVYWFXGC-FYZDSWESSA-N
XLogP5.01
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.50
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?
The IUPAC name of 3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one (CID 157029212) is 3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one.
What is the SMILES notation for 3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?
The canonical SMILES for 3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one is C/C=C\C(=C/C=C(\C)CC)c1csc2c(=O)cc(N3CCOCC3)oc12.
What is the InChIKey of 3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?
The InChIKey is OKQBQMGVYWFXGC-FYZDSWESSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-4-6-16(8-7-15(3)5-2)17-14-26-21-18(23)13-19(25-20(17)21)22-9-11-24-12-10-22/h4,6-8,13-14H,5,9-12H2,1-3H3/b6-4-,15-7+,16-8+.
What are the key properties of 3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?
3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one has a molecular weight of 371.50 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one is sourced from PubChem (CID 157029212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).