(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

C22H25NO3S — CID 18278405

IUPAC(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
SMILESC=CCOc1ccc(/C=C/C(=O)N2CCc3sccc3C2CC)cc1OC
InChIInChI=1S/C22H25NO3S/c1-4-13-26-19-8-6-16(15-20(19)25-3)7-9-22(24)23-12-10-21-17(11-14-27-21)18(23)5-2/h4,6-9,11,14-15,18H,1,5,10,12-13H2,2-3H3/b9-7+
InChIKeyFKIJUDIQNMXNES-VQHVLOKHSA-N
MW383.51 g/mol
LogP4.87
Rot. Bonds7

About (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

(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 (PubChem CID 18278405) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18278405
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name(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
SMILESC=CCOc1ccc(/C=C/C(=O)N2CCc3sccc3C2CC)cc1OC
InChIInChI=1S/C22H25NO3S/c1-4-13-26-19-8-6-16(15-20(19)25-3)7-9-22(24)23-12-10-21-17(11-14-27-21)18(23)5-2/h4,6-9,11,14-15,18H,1,5,10,12-13H2,2-3H3/b9-7+
InChIKeyFKIJUDIQNMXNES-VQHVLOKHSA-N
XLogP4.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
methyl 5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565316
(4-bromo-3,5-dimethoxyphenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 46442107
(E)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 24504498
(Z)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[(4R)-4-methylazepan-1-yl]prop-2-en-1-one
CID 97435391
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
CID 24504482
tert-butyl 4-[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 46532921
1-[3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 78779330
(E)-3-(4-butoxy-3-methoxyphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
CID 30218903
(E)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 162351662
(3,5-dimethoxyphenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 17465789
1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-methoxyethoxy)ethanone
CID 103606773

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCOc1ccc(/C=C/C(=O)N2CCc3sccc3C2CC)cc1OC.
What is the InChIKey of (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?
The InChIKey is FKIJUDIQNMXNES-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-4-13-26-19-8-6-16(15-20(19)25-3)7-9-22(24)23-12-10-21-17(11-14-27-21)18(23)5-2/h4,6-9,11,14-15,18H,1,5,10,12-13H2,2-3H3/b9-7+.
What are the key properties of (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?
(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 has a molecular weight of 383.51 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18278405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).