(2E)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(aminomethylidene)-3-[(1Z)-buta-1,3-dienyl]iminopentan-1-one

C19H23N3O2S — CID 165143014

IUPAC(2E)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(aminomethylidene)-3-[(1Z)-buta-1,3-dienyl]iminopentan-1-one
SMILESC=C/C=C\N=C(CC)\C(=C/N)C(=O)N1CCc2c(C(C)=O)csc2C1
InChIInChI=1S/C19H23N3O2S/c1-4-6-8-21-17(5-2)15(10-20)19(24)22-9-7-14-16(13(3)23)12-25-18(14)11-22/h4,6,8,10,12H,1,5,7,9,11,20H2,2-3H3/b8-6-,15-10+,21-17+
InChIKeyIORJAJOHCUMVBW-QEKHRFRNSA-N
MW357.48 g/mol
LogP3.23
Rot. Bonds6

About (2E)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(aminomethylidene)-3-[(1Z)-buta-1,3-dienyl]iminopentan-1-one

(2E)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(aminomethylidene)-3-[(1Z)-buta-1,3-dienyl]iminopentan-1-one (PubChem CID 165143014) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is (2E)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(aminomethylidene)-3-[(1Z)-buta-1,3-dienyl]iminopentan-1-one.

Molecular Properties

Compound Name(2E)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(aminomethylidene)-3-[(1Z)-buta-1,3-dienyl]iminopentan-1-one
PubChem CID165143014
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name(2E)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(aminomethylidene)-3-[(1Z)-buta-1,3-dienyl]iminopentan-1-one
SMILESC=C/C=C\N=C(CC)\C(=C/N)C(=O)N1CCc2c(C(C)=O)csc2C1
InChIInChI=1S/C19H23N3O2S/c1-4-6-8-21-17(5-2)15(10-20)19(24)22-9-7-14-16(13(3)23)12-25-18(14)11-22/h4,6,8,10,12H,1,5,7,9,11,20H2,2-3H3/b8-6-,15-10+,21-17+
InChIKeyIORJAJOHCUMVBW-QEKHRFRNSA-N
XLogP3.23
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(aminomethylidene)-3-[(1Z)-buta-1,3-dienyl]iminopentan-1-one?
The IUPAC name of (2E)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(aminomethylidene)-3-[(1Z)-buta-1,3-dienyl]iminopentan-1-one (CID 165143014) is (2E)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(aminomethylidene)-3-[(1Z)-buta-1,3-dienyl]iminopentan-1-one.
What is the SMILES notation for (2E)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(aminomethylidene)-3-[(1Z)-buta-1,3-dienyl]iminopentan-1-one?
The canonical SMILES for (2E)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(aminomethylidene)-3-[(1Z)-buta-1,3-dienyl]iminopentan-1-one is C=C/C=C\N=C(CC)\C(=C/N)C(=O)N1CCc2c(C(C)=O)csc2C1.
What is the InChIKey of (2E)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(aminomethylidene)-3-[(1Z)-buta-1,3-dienyl]iminopentan-1-one?
The InChIKey is IORJAJOHCUMVBW-QEKHRFRNSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-4-6-8-21-17(5-2)15(10-20)19(24)22-9-7-14-16(13(3)23)12-25-18(14)11-22/h4,6,8,10,12H,1,5,7,9,11,20H2,2-3H3/b8-6-,15-10+,21-17+.
What are the key properties of (2E)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(aminomethylidene)-3-[(1Z)-buta-1,3-dienyl]iminopentan-1-one?
(2E)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(aminomethylidene)-3-[(1Z)-buta-1,3-dienyl]iminopentan-1-one has a molecular weight of 357.48 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(aminomethylidene)-3-[(1Z)-buta-1,3-dienyl]iminopentan-1-one is sourced from PubChem (CID 165143014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).