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

C18H18FNO2S — CID 8949818

IUPAC(E)-3-(3-fluoro-4-methoxyphenyl)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCc3sccc3[C@H]2C)cc1F
InChIInChI=1S/C18H18FNO2S/c1-12-14-8-10-23-17(14)7-9-20(12)18(21)6-4-13-3-5-16(22-2)15(19)11-13/h3-6,8,10-12H,7,9H2,1-2H3/b6-4+/t12-/m1/s1
InChIKeyRAFARIDUSJWUPF-FVOPLDGLSA-N
MW331.41 g/mol
LogP4.05
Rot. Bonds3

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

(E)-3-(3-fluoro-4-methoxyphenyl)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one (PubChem CID 8949818) has the molecular formula C18H18FNO2S and a molecular weight of 331.41 g/mol. Its IUPAC name is (E)-3-(3-fluoro-4-methoxyphenyl)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-fluoro-4-methoxyphenyl)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
PubChem CID8949818
Molecular FormulaC18H18FNO2S
Molecular Weight331.41 g/mol
Exact Mass331.10
IUPAC Name(E)-3-(3-fluoro-4-methoxyphenyl)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCc3sccc3[C@H]2C)cc1F
InChIInChI=1S/C18H18FNO2S/c1-12-14-8-10-23-17(14)7-9-20(12)18(21)6-4-13-3-5-16(22-2)15(19)11-13/h3-6,8,10-12H,7,9H2,1-2H3/b6-4+/t12-/m1/s1
InChIKeyRAFARIDUSJWUPF-FVOPLDGLSA-N
XLogP4.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(3-fluoro-4-methoxyphenyl)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one with MolForge

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Related Compounds

(E)-3-(4-bromophenyl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
CID 8949528
(E)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 8949412
(E)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 46588706
(E)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 18278405
methyl 5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565316
2-[4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 24504566
(E)-1-(2,5-dimethylmorpholin-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 86927373
(E)-3-(3-fluoro-4-methoxyphenyl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
CID 42922875
(E)-3-(5-bromothiophen-2-yl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
CID 8949622
4-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 126795330
(E)-1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one;hydrochloride
CID 122148051
2-(3-fluoro-4-methoxyphenyl)-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 18272103

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one (CID 8949818) is (E)-3-(3-fluoro-4-methoxyphenyl)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-fluoro-4-methoxyphenyl)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-fluoro-4-methoxyphenyl)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCc3sccc3[C@H]2C)cc1F.
What is the InChIKey of (E)-3-(3-fluoro-4-methoxyphenyl)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one?
The InChIKey is RAFARIDUSJWUPF-FVOPLDGLSA-N. The full InChI is InChI=1S/C18H18FNO2S/c1-12-14-8-10-23-17(14)7-9-20(12)18(21)6-4-13-3-5-16(22-2)15(19)11-13/h3-6,8,10-12H,7,9H2,1-2H3/b6-4+/t12-/m1/s1.
What are the key properties of (E)-3-(3-fluoro-4-methoxyphenyl)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one?
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one has a molecular weight of 331.41 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluoro-4-methoxyphenyl)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 8949818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).