(5E)-5-hydroxy-4-methylideneocta-5,7-dienal;6-(2-methoxyacetyl)-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile

C21H27N3O4S — CID 143336017

IUPAC(5E)-5-hydroxy-4-methylideneocta-5,7-dienal;6-(2-methoxyacetyl)-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
SMILESC=C/C=C(/O)C(=C)CCC=O.CNc1sc2c(c1C#N)CCN(C(=O)COC)C2
InChIInChI=1S/C12H15N3O2S.C9H12O2/c1-14-12-9(5-13)8-3-4-15(6-10(8)18-12)11(16)7-17-2;1-3-5-9(11)8(2)6-4-7-10/h14H,3-4,6-7H2,1-2H3;3,5,7,11H,1-2,4,6H2/b;9-5+
InChIKeyOFJRPCJWJPMFAP-DTDKZNDQSA-N
MW417.53 g/mol
LogP3.34
Rot. Bonds8

About (5E)-5-hydroxy-4-methylideneocta-5,7-dienal;6-(2-methoxyacetyl)-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile

(5E)-5-hydroxy-4-methylideneocta-5,7-dienal;6-(2-methoxyacetyl)-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (PubChem CID 143336017) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is (5E)-5-hydroxy-4-methylideneocta-5,7-dienal;6-(2-methoxyacetyl)-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-hydroxy-4-methylideneocta-5,7-dienal;6-(2-methoxyacetyl)-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
PubChem CID143336017
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name(5E)-5-hydroxy-4-methylideneocta-5,7-dienal;6-(2-methoxyacetyl)-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
SMILESC=C/C=C(/O)C(=C)CCC=O.CNc1sc2c(c1C#N)CCN(C(=O)COC)C2
InChIInChI=1S/C12H15N3O2S.C9H12O2/c1-14-12-9(5-13)8-3-4-15(6-10(8)18-12)11(16)7-17-2;1-3-5-9(11)8(2)6-4-7-10/h14H,3-4,6-7H2,1-2H3;3,5,7,11H,1-2,4,6H2/b;9-5+
InChIKeyOFJRPCJWJPMFAP-DTDKZNDQSA-N
XLogP3.34
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-hydroxy-4-methylideneocta-5,7-dienal;6-(2-methoxyacetyl)-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The IUPAC name of (5E)-5-hydroxy-4-methylideneocta-5,7-dienal;6-(2-methoxyacetyl)-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (CID 143336017) is (5E)-5-hydroxy-4-methylideneocta-5,7-dienal;6-(2-methoxyacetyl)-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-hydroxy-4-methylideneocta-5,7-dienal;6-(2-methoxyacetyl)-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-hydroxy-4-methylideneocta-5,7-dienal;6-(2-methoxyacetyl)-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is C=C/C=C(/O)C(=C)CCC=O.CNc1sc2c(c1C#N)CCN(C(=O)COC)C2.
What is the InChIKey of (5E)-5-hydroxy-4-methylideneocta-5,7-dienal;6-(2-methoxyacetyl)-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The InChIKey is OFJRPCJWJPMFAP-DTDKZNDQSA-N. The full InChI is InChI=1S/C12H15N3O2S.C9H12O2/c1-14-12-9(5-13)8-3-4-15(6-10(8)18-12)11(16)7-17-2;1-3-5-9(11)8(2)6-4-7-10/h14H,3-4,6-7H2,1-2H3;3,5,7,11H,1-2,4,6H2/b;9-5+.
What are the key properties of (5E)-5-hydroxy-4-methylideneocta-5,7-dienal;6-(2-methoxyacetyl)-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
(5E)-5-hydroxy-4-methylideneocta-5,7-dienal;6-(2-methoxyacetyl)-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile has a molecular weight of 417.53 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-hydroxy-4-methylideneocta-5,7-dienal;6-(2-methoxyacetyl)-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is sourced from PubChem (CID 143336017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).