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

C23H26N2O3S — CID 55428281

IUPAC2-[1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
SMILESCCC1c2ccsc2CCN1C(=O)C(CC(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H26N2O3S/c1-4-18-17-10-12-29-20(17)9-11-24(18)23(28)19(13-14(2)3)25-21(26)15-7-5-6-8-16(15)22(25)27/h5-8,10,12,14,18-19H,4,9,11,13H2,1-3H3
InChIKeySHJCYKGRLVPCRC-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.29
Rot. Bonds5

About 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

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 (PubChem CID 55428281) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
PubChem CID55428281
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name2-[1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
SMILESCCC1c2ccsc2CCN1C(=O)C(CC(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H26N2O3S/c1-4-18-17-10-12-29-20(17)9-11-24(18)23(28)19(13-14(2)3)25-21(26)15-7-5-6-8-16(15)22(25)27/h5-8,10,12,14,18-19H,4,9,11,13H2,1-3H3
InChIKeySHJCYKGRLVPCRC-UHFFFAOYSA-N
XLogP4.29
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methylbutan-1-one
CID 94822699
2-amino-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride
CID 119294015
(2S)-2-amino-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 61146658
3-amino-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methylpropan-1-one
CID 55104231
1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenoxypropan-1-one
CID 86909696
2-(aminomethyl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-methylbutan-1-one
CID 65227786
2-amino-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-thiophen-2-ylethanone
CID 115286639
3-amino-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2,3-trimethylbutan-1-one
CID 65269950
3-amino-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride
CID 119294012
1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(1H-indol-3-yl)ethanone
CID 51239349
(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(2-fluorophenyl)methanone
CID 51239407
[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 177183298

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1c2ccsc2CCN1C(=O)C(CC(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 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?
The InChIKey is SHJCYKGRLVPCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-4-18-17-10-12-29-20(17)9-11-24(18)23(28)19(13-14(2)3)25-21(26)15-7-5-6-8-16(15)22(25)27/h5-8,10,12,14,18-19H,4,9,11,13H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 410.54 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 55428281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).