1-[[1-(1-benzothiophen-2-yl)cyclopropyl]methyl]pyrrole-2,5-dione

C16H13NO2S — CID 71249258

IUPAC1-[[1-(1-benzothiophen-2-yl)cyclopropyl]methyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CC1(c2cc3ccccc3s2)CC1
InChIInChI=1S/C16H13NO2S/c18-14-5-6-15(19)17(14)10-16(7-8-16)13-9-11-3-1-2-4-12(11)20-13/h1-6,9H,7-8,10H2
InChIKeyAKLFJDLCBGHRFY-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.86
Rot. Bonds3

About 1-[[1-(1-benzothiophen-2-yl)cyclopropyl]methyl]pyrrole-2,5-dione

1-[[1-(1-benzothiophen-2-yl)cyclopropyl]methyl]pyrrole-2,5-dione (PubChem CID 71249258) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-[[1-(1-benzothiophen-2-yl)cyclopropyl]methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[1-(1-benzothiophen-2-yl)cyclopropyl]methyl]pyrrole-2,5-dione
PubChem CID71249258
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name1-[[1-(1-benzothiophen-2-yl)cyclopropyl]methyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CC1(c2cc3ccccc3s2)CC1
InChIInChI=1S/C16H13NO2S/c18-14-5-6-15(19)17(14)10-16(7-8-16)13-9-11-3-1-2-4-12(11)20-13/h1-6,9H,7-8,10H2
InChIKeyAKLFJDLCBGHRFY-UHFFFAOYSA-N
XLogP2.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1-benzothiophen-2-yl)cyclopropyl]methyl]pyrrole-2,5-dione?
The IUPAC name of 1-[[1-(1-benzothiophen-2-yl)cyclopropyl]methyl]pyrrole-2,5-dione (CID 71249258) is 1-[[1-(1-benzothiophen-2-yl)cyclopropyl]methyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[[1-(1-benzothiophen-2-yl)cyclopropyl]methyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[[1-(1-benzothiophen-2-yl)cyclopropyl]methyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1CC1(c2cc3ccccc3s2)CC1.
What is the InChIKey of 1-[[1-(1-benzothiophen-2-yl)cyclopropyl]methyl]pyrrole-2,5-dione?
The InChIKey is AKLFJDLCBGHRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c18-14-5-6-15(19)17(14)10-16(7-8-16)13-9-11-3-1-2-4-12(11)20-13/h1-6,9H,7-8,10H2.
What are the key properties of 1-[[1-(1-benzothiophen-2-yl)cyclopropyl]methyl]pyrrole-2,5-dione?
1-[[1-(1-benzothiophen-2-yl)cyclopropyl]methyl]pyrrole-2,5-dione has a molecular weight of 283.35 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1-benzothiophen-2-yl)cyclopropyl]methyl]pyrrole-2,5-dione is sourced from PubChem (CID 71249258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).