(Z)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(2-methylidene-1-pyridinyl)but-2-en-1-one

C19H20N2O2S — CID 165143740

IUPAC(Z)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(2-methylidene-1-pyridinyl)but-2-en-1-one
SMILESC=C1C=CC=CN1/C(=C\C)C(=O)N1CCc2c(C(C)=O)csc2C1
InChIInChI=1S/C19H20N2O2S/c1-4-17(21-9-6-5-7-13(21)2)19(23)20-10-8-15-16(14(3)22)12-24-18(15)11-20/h4-7,9,12H,2,8,10-11H2,1,3H3/b17-4-
InChIKeyVSRYUECLVPTPTA-INGKJJEOSA-N
MW340.45 g/mol
LogP3.64
Rot. Bonds3

About (Z)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(2-methylidene-1-pyridinyl)but-2-en-1-one

(Z)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(2-methylidene-1-pyridinyl)but-2-en-1-one (PubChem CID 165143740) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is (Z)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(2-methylidene-1-pyridinyl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(2-methylidene-1-pyridinyl)but-2-en-1-one
PubChem CID165143740
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name(Z)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(2-methylidene-1-pyridinyl)but-2-en-1-one
SMILESC=C1C=CC=CN1/C(=C\C)C(=O)N1CCc2c(C(C)=O)csc2C1
InChIInChI=1S/C19H20N2O2S/c1-4-17(21-9-6-5-7-13(21)2)19(23)20-10-8-15-16(14(3)22)12-24-18(15)11-20/h4-7,9,12H,2,8,10-11H2,1,3H3/b17-4-
InChIKeyVSRYUECLVPTPTA-INGKJJEOSA-N
XLogP3.64
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(2-methylidene-1-pyridinyl)but-2-en-1-one with MolForge

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Related Compounds

6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl chloride
CID 82341872
N-[(E)-1-amino-4,4-dimethylpent-2-enylidene]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 165143125
2,3-dimethyloct-2-ene;6-[(E)-2-methylbut-2-enoyl]-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 165143489
1-[6-[(6-amino-5-methanimidoyl-3-pyridinyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone
CID 165143241
6-[(Z)-2-(ethenyliminomethyl)but-2-enyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 165142904
tert-butyl 3-[[(3E,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-3-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane
CID 165143284
tert-butyl 3-[[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 165142835
(2Z,4Z)-6,7-dimethylnona-2,4,6-triene;N-[3-ethyl-5-(trifluoromethyl)phenyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;N-methyl-N-propylpropan-1-amine;propane
CID 165143562
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one
CID 11264387
methyl 6-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 106821212
N-(5-tert-butyl-2H-pyrrol-3-yl)-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2-difluorobutane;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene
CID 165143528
(4-methylpiperidin-1-yl)-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 25236486

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(2-methylidene-1-pyridinyl)but-2-en-1-one?
The IUPAC name of (Z)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(2-methylidene-1-pyridinyl)but-2-en-1-one (CID 165143740) is (Z)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(2-methylidene-1-pyridinyl)but-2-en-1-one.
What is the SMILES notation for (Z)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(2-methylidene-1-pyridinyl)but-2-en-1-one?
The canonical SMILES for (Z)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(2-methylidene-1-pyridinyl)but-2-en-1-one is C=C1C=CC=CN1/C(=C\C)C(=O)N1CCc2c(C(C)=O)csc2C1.
What is the InChIKey of (Z)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(2-methylidene-1-pyridinyl)but-2-en-1-one?
The InChIKey is VSRYUECLVPTPTA-INGKJJEOSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-4-17(21-9-6-5-7-13(21)2)19(23)20-10-8-15-16(14(3)22)12-24-18(15)11-20/h4-7,9,12H,2,8,10-11H2,1,3H3/b17-4-.
What are the key properties of (Z)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(2-methylidene-1-pyridinyl)but-2-en-1-one?
(Z)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(2-methylidene-1-pyridinyl)but-2-en-1-one has a molecular weight of 340.45 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-(2-methylidene-1-pyridinyl)but-2-en-1-one is sourced from PubChem (CID 165143740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).