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

C18H16F3NOS — CID 59934248

IUPAC(E)-1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCc2sccc2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3NOS/c1-2-3-16(23)22-10-8-15-14(9-11-24-15)17(22)12-4-6-13(7-5-12)18(19,20)21/h2-7,9,11,17H,8,10H2,1H3/b3-2+
InChIKeyRCQZRQYQQMQLBP-NSCUHMNNSA-N
MW351.39 g/mol
LogP4.82
Rot. Bonds2

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

(E)-1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]but-2-en-1-one (PubChem CID 59934248) has the molecular formula C18H16F3NOS and a molecular weight of 351.39 g/mol. Its IUPAC name is (E)-1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]but-2-en-1-one
PubChem CID59934248
Molecular FormulaC18H16F3NOS
Molecular Weight351.39 g/mol
Exact Mass351.09
IUPAC Name(E)-1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCc2sccc2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3NOS/c1-2-3-16(23)22-10-8-15-14(9-11-24-15)17(22)12-4-6-13(7-5-12)18(19,20)21/h2-7,9,11,17H,8,10H2,1H3/b3-2+
InChIKeyRCQZRQYQQMQLBP-NSCUHMNNSA-N
XLogP4.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 54.82
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

1-[4-(piperidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 15697378
(E)-N-ethyl-3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 67511313
(2-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 57325765
2-(4-fluorophenyl)-1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 57325845
N-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 57325846
(4-Benzylpiperidin-1-yl)(thiophen-2-yl)methanone
CID 779610
2-methyl-1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 57325764
N-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 57325847
1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 122392531
2-ethyl-4-hydroxy-1-(thiophen-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 177642501
N-[(E)-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-enyl]thiophene-2-carboxamide
CID 5771849
1-[7-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 44210519

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]but-2-en-1-one (CID 59934248) is (E)-1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]but-2-en-1-one is C/C=C/C(=O)N1CCc2sccc2C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]but-2-en-1-one?
The InChIKey is RCQZRQYQQMQLBP-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H16F3NOS/c1-2-3-16(23)22-10-8-15-14(9-11-24-15)17(22)12-4-6-13(7-5-12)18(19,20)21/h2-7,9,11,17H,8,10H2,1H3/b3-2+.
What are the key properties of (E)-1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]but-2-en-1-one?
(E)-1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]but-2-en-1-one has a molecular weight of 351.39 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]but-2-en-1-one is sourced from PubChem (CID 59934248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).