4-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2H-phthalazin-1-one

C19H19N3O2S — CID 71901472

IUPAC4-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2H-phthalazin-1-one
SMILESCCC1c2ccsc2CCN1C(=O)Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H19N3O2S/c1-2-16-14-8-10-25-17(14)7-9-22(16)18(23)11-15-12-5-3-4-6-13(12)19(24)21-20-15/h3-6,8,10,16H,2,7,9,11H2,1H3,(H,21,24)
InChIKeyDSUPOIQJTGXWEK-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.06
Rot. Bonds3

About 4-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2H-phthalazin-1-one

4-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2H-phthalazin-1-one (PubChem CID 71901472) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 4-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2H-phthalazin-1-one
PubChem CID71901472
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name4-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2H-phthalazin-1-one
SMILESCCC1c2ccsc2CCN1C(=O)Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H19N3O2S/c1-2-16-14-8-10-25-17(14)7-9-22(16)18(23)11-15-12-5-3-4-6-13(12)19(24)21-20-15/h3-6,8,10,16H,2,7,9,11H2,1H3,(H,21,24)
InChIKeyDSUPOIQJTGXWEK-UHFFFAOYSA-N
XLogP3.06
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 27333131
1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(1H-indol-3-yl)ethanone
CID 51239349
3-amino-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride
CID 119294012
4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 51473384
1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(methylamino)ethanone;hydrochloride
CID 119731903
4-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one
CID 18775370
1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-methoxyethoxy)ethanone
CID 103606773
1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethanone
CID 55608126
N-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]benzamide
CID 42886199
2-(tert-butylamino)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 112723931
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 46442332
4-[2-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 94637149

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2H-phthalazin-1-one (CID 71901472) is 4-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2H-phthalazin-1-one is CCC1c2ccsc2CCN1C(=O)Cc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2H-phthalazin-1-one?
The InChIKey is DSUPOIQJTGXWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-2-16-14-8-10-25-17(14)7-9-22(16)18(23)11-15-12-5-3-4-6-13(12)19(24)21-20-15/h3-6,8,10,16H,2,7,9,11H2,1H3,(H,21,24).
What are the key properties of 4-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2H-phthalazin-1-one?
4-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2H-phthalazin-1-one has a molecular weight of 353.45 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2H-phthalazin-1-one is sourced from PubChem (CID 71901472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).