1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylpyrrole-2,5-dione

C24H26N2O2S — CID 110553170

IUPAC1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(c2cccs2)=C(N2CCc3ccccc3C2)C(=O)N1C1CCCCCC1
InChIInChI=1S/C24H26N2O2S/c27-23-21(20-12-7-15-29-20)22(24(28)26(23)19-10-3-1-2-4-11-19)25-14-13-17-8-5-6-9-18(17)16-25/h5-9,12,15,19H,1-4,10-11,13-14,16H2
InChIKeyWKEVVUDJVZIRBT-UHFFFAOYSA-N
MW406.55 g/mol
LogP4.61
Rot. Bonds3

About 1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylpyrrole-2,5-dione

1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110553170) has the molecular formula C24H26N2O2S and a molecular weight of 406.55 g/mol. Its IUPAC name is 1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110553170
Molecular FormulaC24H26N2O2S
Molecular Weight406.55 g/mol
Exact Mass406.17
IUPAC Name1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(c2cccs2)=C(N2CCc3ccccc3C2)C(=O)N1C1CCCCCC1
InChIInChI=1S/C24H26N2O2S/c27-23-21(20-12-7-15-29-20)22(24(28)26(23)19-10-3-1-2-4-11-19)25-14-13-17-8-5-6-9-18(17)16-25/h5-9,12,15,19H,1-4,10-11,13-14,16H2
InChIKeyWKEVVUDJVZIRBT-UHFFFAOYSA-N
XLogP4.61
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 54.61
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

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1-cyclohexyl-3-(3,4-dihydro-2H-quinolin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
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1-cycloheptyl-3-(3,5-dimethylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
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3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
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3-chloro-1-cyclohexyl-4-thiophen-2-ylpyrrole-2,5-dione
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3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
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3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione
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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110553170) is 1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylpyrrole-2,5-dione is O=C1C(c2cccs2)=C(N2CCc3ccccc3C2)C(=O)N1C1CCCCCC1.
What is the InChIKey of 1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is WKEVVUDJVZIRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2S/c27-23-21(20-12-7-15-29-20)22(24(28)26(23)19-10-3-1-2-4-11-19)25-14-13-17-8-5-6-9-18(17)16-25/h5-9,12,15,19H,1-4,10-11,13-14,16H2.
What are the key properties of 1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 406.55 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110553170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).