1-[2-[(E)-prop-1-enyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

C13H15NOS — CID 156810370

IUPAC1-[2-[(E)-prop-1-enyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2cc(/C=C/C)sc2C1
InChIInChI=1S/C13H15NOS/c1-3-5-11-8-10-6-7-14(13(15)4-2)9-12(10)16-11/h3-5,8H,2,6-7,9H2,1H3/b5-3+
InChIKeyDBWFOBUXSVQJLG-HWKANZROSA-N
MW233.34 g/mol
LogP2.85
Rot. Bonds2

About 1-[2-[(E)-prop-1-enyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

1-[2-[(E)-prop-1-enyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 156810370) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 1-[2-[(E)-prop-1-enyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[(E)-prop-1-enyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
PubChem CID156810370
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name1-[2-[(E)-prop-1-enyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2cc(/C=C/C)sc2C1
InChIInChI=1S/C13H15NOS/c1-3-5-11-8-10-6-7-14(13(15)4-2)9-12(10)16-11/h3-5,8H,2,6-7,9H2,1H3/b5-3+
InChIKeyDBWFOBUXSVQJLG-HWKANZROSA-N
XLogP2.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-ethenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 169082423
1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;1-ethyl-4-phenylpyrazole
CID 156810454
1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)prop-2-en-1-one
CID 169135165
tert-butyl 2-(1,3-dithian-2-ylidenemethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 18670213
(E)-1-(2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-pyrrolidin-1-ylbut-2-en-1-one
CID 170149787
1-(7-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 166129997
1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;[4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]methanetriol
CID 156810405
ethane;(Z)-4-ethylimino-1,1,1-trifluoro-3-(2-fluorophenyl)but-2-en-2-amine;6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
CID 166491218
1-(2-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-7-yl)prop-2-en-1-one
CID 176827651
1-[7-(4-cyclopropylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130047
1-[7-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130044
1-[6-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 167096966

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-prop-1-enyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[(E)-prop-1-enyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 156810370) is 1-[2-[(E)-prop-1-enyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[(E)-prop-1-enyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[(E)-prop-1-enyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1CCc2cc(/C=C/C)sc2C1.
What is the InChIKey of 1-[2-[(E)-prop-1-enyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The InChIKey is DBWFOBUXSVQJLG-HWKANZROSA-N. The full InChI is InChI=1S/C13H15NOS/c1-3-5-11-8-10-6-7-14(13(15)4-2)9-12(10)16-11/h3-5,8H,2,6-7,9H2,1H3/b5-3+.
What are the key properties of 1-[2-[(E)-prop-1-enyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
1-[2-[(E)-prop-1-enyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 233.34 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-prop-1-enyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 156810370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).