(3E)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-ethenylhexa-3,5-dienoic acid;ethane

C17H23NO2S — CID 142155595

IUPAC(3E)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-ethenylhexa-3,5-dienoic acid;ethane
SMILESC=C/C=C(\C=C)C(C(=O)O)N1CCc2sccc2C1.CC
InChIInChI=1S/C15H17NO2S.C2H6/c1-3-5-11(4-2)14(15(17)18)16-8-6-13-12(10-16)7-9-19-13;1-2/h3-5,7,9,14H,1-2,6,8,10H2,(H,17,18);1-2H3/b11-5+;
InChIKeyDZXCCGCEPOGTOX-HMXKFKBXSA-N
MW305.44 g/mol
LogP3.88
Rot. Bonds5

About (3E)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-ethenylhexa-3,5-dienoic acid;ethane

(3E)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-ethenylhexa-3,5-dienoic acid;ethane (PubChem CID 142155595) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is (3E)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-ethenylhexa-3,5-dienoic acid;ethane.

Molecular Properties

Compound Name(3E)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-ethenylhexa-3,5-dienoic acid;ethane
PubChem CID142155595
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name(3E)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-ethenylhexa-3,5-dienoic acid;ethane
SMILESC=C/C=C(\C=C)C(C(=O)O)N1CCc2sccc2C1.CC
InChIInChI=1S/C15H17NO2S.C2H6/c1-3-5-11(4-2)14(15(17)18)16-8-6-13-12(10-16)7-9-19-13;1-2/h3-5,7,9,14H,1-2,6,8,10H2,(H,17,18);1-2H3/b11-5+;
InChIKeyDZXCCGCEPOGTOX-HMXKFKBXSA-N
XLogP3.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.88
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-ethenylhexa-3,5-dienoic acid;ethane?
The IUPAC name of (3E)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-ethenylhexa-3,5-dienoic acid;ethane (CID 142155595) is (3E)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-ethenylhexa-3,5-dienoic acid;ethane.
What is the SMILES notation for (3E)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-ethenylhexa-3,5-dienoic acid;ethane?
The canonical SMILES for (3E)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-ethenylhexa-3,5-dienoic acid;ethane is C=C/C=C(\C=C)C(C(=O)O)N1CCc2sccc2C1.CC.
What is the InChIKey of (3E)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-ethenylhexa-3,5-dienoic acid;ethane?
The InChIKey is DZXCCGCEPOGTOX-HMXKFKBXSA-N. The full InChI is InChI=1S/C15H17NO2S.C2H6/c1-3-5-11(4-2)14(15(17)18)16-8-6-13-12(10-16)7-9-19-13;1-2/h3-5,7,9,14H,1-2,6,8,10H2,(H,17,18);1-2H3/b11-5+;.
What are the key properties of (3E)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-ethenylhexa-3,5-dienoic acid;ethane?
(3E)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-ethenylhexa-3,5-dienoic acid;ethane has a molecular weight of 305.44 g/mol, XLogP of 3.88, 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-ethenylhexa-3,5-dienoic acid;ethane is sourced from PubChem (CID 142155595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).