(3E)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid

C16H19NO2S — CID 143423024

IUPAC(3E)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid
SMILESC=C/C=C(\C=C/C)C(C(=O)O)N1CCc2sccc2C1
InChIInChI=1S/C16H19NO2S/c1-3-5-12(6-4-2)15(16(18)19)17-9-7-14-13(11-17)8-10-20-14/h3-6,8,10,15H,1,7,9,11H2,2H3,(H,18,19)/b6-4-,12-5+
InChIKeyHBNICFHAKCWVDN-GLNLJRCCSA-N
MW289.40 g/mol
LogP3.25
Rot. Bonds5

About (3E)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid

(3E)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid (PubChem CID 143423024) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is (3E)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid.

Molecular Properties

Compound Name(3E)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid
PubChem CID143423024
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name(3E)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid
SMILESC=C/C=C(\C=C/C)C(C(=O)O)N1CCc2sccc2C1
InChIInChI=1S/C16H19NO2S/c1-3-5-12(6-4-2)15(16(18)19)17-9-7-14-13(11-17)8-10-20-14/h3-6,8,10,15H,1,7,9,11H2,2H3,(H,18,19)/b6-4-,12-5+
InChIKeyHBNICFHAKCWVDN-GLNLJRCCSA-N
XLogP3.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid?
The IUPAC name of (3E)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid (CID 143423024) is (3E)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid.
What is the SMILES notation for (3E)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid?
The canonical SMILES for (3E)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid is C=C/C=C(\C=C/C)C(C(=O)O)N1CCc2sccc2C1.
What is the InChIKey of (3E)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid?
The InChIKey is HBNICFHAKCWVDN-GLNLJRCCSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-3-5-12(6-4-2)15(16(18)19)17-9-7-14-13(11-17)8-10-20-14/h3-6,8,10,15H,1,7,9,11H2,2H3,(H,18,19)/b6-4-,12-5+.
What are the key properties of (3E)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid?
(3E)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid has a molecular weight of 289.40 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid is sourced from PubChem (CID 143423024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).