1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;1-ethyl-4-phenylpyrazole

C21H22ClN3OS — CID 156810454

IUPAC1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;1-ethyl-4-phenylpyrazole
SMILESC=CC(=O)N1CCc2cc(Cl)sc2C1.CCn1cc(-c2ccccc2)cn1
InChIInChI=1S/C11H12N2.C10H10ClNOS/c1-2-13-9-11(8-12-13)10-6-4-3-5-7-10;1-2-10(13)12-4-3-7-5-9(11)14-8(7)6-12/h3-9H,2H2,1H3;2,5H,1,3-4,6H2
InChIKeyWWKFPDVRKQPZQU-UHFFFAOYSA-N
MW399.95 g/mol
LogP5.04
Rot. Bonds3

About 1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;1-ethyl-4-phenylpyrazole

1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;1-ethyl-4-phenylpyrazole (PubChem CID 156810454) has the molecular formula C21H22ClN3OS and a molecular weight of 399.95 g/mol. Its IUPAC name is 1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;1-ethyl-4-phenylpyrazole.

Molecular Properties

Compound Name1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;1-ethyl-4-phenylpyrazole
PubChem CID156810454
Molecular FormulaC21H22ClN3OS
Molecular Weight399.95 g/mol
Exact Mass399.12
IUPAC Name1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;1-ethyl-4-phenylpyrazole
SMILESC=CC(=O)N1CCc2cc(Cl)sc2C1.CCn1cc(-c2ccccc2)cn1
InChIInChI=1S/C11H12N2.C10H10ClNOS/c1-2-13-9-11(8-12-13)10-6-4-3-5-7-10;1-2-10(13)12-4-3-7-5-9(11)14-8(7)6-12/h3-9H,2H2,1H3;2,5H,1,3-4,6H2
InChIKeyWWKFPDVRKQPZQU-UHFFFAOYSA-N
XLogP5.04
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.95
LogP ≤ 55.04
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

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
1-[(4S)-4-[2-(1-ethylpyrazol-4-yl)phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 170150220
(E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-piperidin-1-ylbut-2-en-1-one;1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole
CID 156810428
6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,6-dimethyl-3-phenylpyridine
CID 156810127
6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine
CID 156810509
1-[2-chloro-4-[2-(1-methylpyrazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 169069523
1-[2-[(E)-prop-1-enyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 156810370
(2R)-2-[(4R)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]butanoic acid
CID 155140664
1-[(4S)-2-chloro-4-(2-ethylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 155140849
1-[(4S)-2-chloro-4-(2-phenylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 155140667
1-(7-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 166129997
(E)-1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-4-morpholin-4-ylbut-2-en-1-one
CID 156810600

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;1-ethyl-4-phenylpyrazole?
The IUPAC name of 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) is 1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;1-ethyl-4-phenylpyrazole.
What is the SMILES notation for 1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;1-ethyl-4-phenylpyrazole?
The canonical SMILES for 1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;1-ethyl-4-phenylpyrazole is C=CC(=O)N1CCc2cc(Cl)sc2C1.CCn1cc(-c2ccccc2)cn1.
What is the InChIKey of 1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;1-ethyl-4-phenylpyrazole?
The InChIKey is WWKFPDVRKQPZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2.C10H10ClNOS/c1-2-13-9-11(8-12-13)10-6-4-3-5-7-10;1-2-10(13)12-4-3-7-5-9(11)14-8(7)6-12/h3-9H,2H2,1H3;2,5H,1,3-4,6H2.
What are the key properties of 1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;1-ethyl-4-phenylpyrazole?
1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;1-ethyl-4-phenylpyrazole has a molecular weight of 399.95 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;1-ethyl-4-phenylpyrazole is sourced from PubChem (CID 156810454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).