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

C19H17N3O5S — CID 51239360

IUPAC2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
SMILESCCC1c2ccsc2CCN1C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C19H17N3O5S/c1-2-13-11-7-9-28-15(11)6-8-20(13)16(23)10-21-18(24)12-4-3-5-14(22(26)27)17(12)19(21)25/h3-5,7,9,13H,2,6,8,10H2,1H3
InChIKeyNCUXLNMREPYUMX-UHFFFAOYSA-N
MW399.43 g/mol
LogP2.79
Rot. Bonds4

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

2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione (PubChem CID 51239360) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is 2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
PubChem CID51239360
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC Name2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
SMILESCCC1c2ccsc2CCN1C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C19H17N3O5S/c1-2-13-11-7-9-28-15(11)6-8-20(13)16(23)10-21-18(24)12-4-3-5-14(22(26)27)17(12)19(21)25/h3-5,7,9,13H,2,6,8,10H2,1H3
InChIKeyNCUXLNMREPYUMX-UHFFFAOYSA-N
XLogP2.79
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(methylamino)ethanone;hydrochloride
CID 119731903
2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 31287635
(2R)-1-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119914171
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 9152997
(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 55440765
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 2666576
2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 55661110
2-[1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
CID 55428281
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
methyl 1-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55514582

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione (CID 51239360) is 2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione is CCC1c2ccsc2CCN1C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of 2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The InChIKey is NCUXLNMREPYUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S/c1-2-13-11-7-9-28-15(11)6-8-20(13)16(23)10-21-18(24)12-4-3-5-14(22(26)27)17(12)19(21)25/h3-5,7,9,13H,2,6,8,10H2,1H3.
What are the key properties of 2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione has a molecular weight of 399.43 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 51239360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).