(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

C21H21N3OS — CID 24504498

IUPAC(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
SMILESCCC1c2ccsc2CCN1C(=O)/C=C/c1cnn(-c2ccccc2)c1
InChIInChI=1S/C21H21N3OS/c1-2-19-18-11-13-26-20(18)10-12-23(19)21(25)9-8-16-14-22-24(15-16)17-6-4-3-5-7-17/h3-9,11,13-15,19H,2,10,12H2,1H3/b9-8+
InChIKeyCYCIHWCLVSGKPQ-CMDGGOBGSA-N
MW363.49 g/mol
LogP4.48
Rot. Bonds4

About (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

(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 (PubChem CID 24504498) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24504498
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name(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
SMILESCCC1c2ccsc2CCN1C(=O)/C=C/c1cnn(-c2ccccc2)c1
InChIInChI=1S/C21H21N3OS/c1-2-19-18-11-13-26-20(18)10-12-23(19)21(25)9-8-16-14-22-24(15-16)17-6-4-3-5-7-17/h3-9,11,13-15,19H,2,10,12H2,1H3/b9-8+
InChIKeyCYCIHWCLVSGKPQ-CMDGGOBGSA-N
XLogP4.48
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
N-[4-[(E)-3-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 24504476
(Z)-3-(1-methylpyrazol-4-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
CID 97430315
[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(2-methyl-3-phenylimidazol-4-yl)methanone
CID 96513890
(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
3-amino-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride
CID 119294012
(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 78817934
(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(2-fluorophenyl)methanone
CID 51239407
N-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]benzamide
CID 42886199
1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(methylamino)ethanone;hydrochloride
CID 119731903
(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
1-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 126779795

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-(1-phenylpyrazol-4-yl)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-(1-phenylpyrazol-4-yl)prop-2-en-1-one (CID 24504498) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1c2ccsc2CCN1C(=O)/C=C/c1cnn(-c2ccccc2)c1.
What is the InChIKey of (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?
The InChIKey is CYCIHWCLVSGKPQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-2-19-18-11-13-26-20(18)10-12-23(19)21(25)9-8-16-14-22-24(15-16)17-6-4-3-5-7-17/h3-9,11,13-15,19H,2,10,12H2,1H3/b9-8+.
What are the key properties of (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?
(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 has a molecular weight of 363.49 g/mol, XLogP of 4.48, 4 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-(1-phenylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 24504498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).