2-[4-(5-methoxythiophen-2-yl)butyl]isoindole-1,3-dione

C17H17NO3S — CID 22115173

IUPAC2-[4-(5-methoxythiophen-2-yl)butyl]isoindole-1,3-dione
SMILESCOc1ccc(CCCCN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C17H17NO3S/c1-21-15-10-9-12(22-15)6-4-5-11-18-16(19)13-7-2-3-8-14(13)17(18)20/h2-3,7-10H,4-6,11H2,1H3
InChIKeyMMJIYTIZPUUBMV-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.38
Rot. Bonds6

About 2-[4-(5-methoxythiophen-2-yl)butyl]isoindole-1,3-dione

2-[4-(5-methoxythiophen-2-yl)butyl]isoindole-1,3-dione (PubChem CID 22115173) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[4-(5-methoxythiophen-2-yl)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(5-methoxythiophen-2-yl)butyl]isoindole-1,3-dione
PubChem CID22115173
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name2-[4-(5-methoxythiophen-2-yl)butyl]isoindole-1,3-dione
SMILESCOc1ccc(CCCCN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C17H17NO3S/c1-21-15-10-9-12(22-15)6-4-5-11-18-16(19)13-7-2-3-8-14(13)17(18)20/h2-3,7-10H,4-6,11H2,1H3
InChIKeyMMJIYTIZPUUBMV-UHFFFAOYSA-N
XLogP3.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methoxythiophen-2-yl)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(5-methoxythiophen-2-yl)butyl]isoindole-1,3-dione (CID 22115173) is 2-[4-(5-methoxythiophen-2-yl)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(5-methoxythiophen-2-yl)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(5-methoxythiophen-2-yl)butyl]isoindole-1,3-dione is COc1ccc(CCCCN2C(=O)c3ccccc3C2=O)s1.
What is the InChIKey of 2-[4-(5-methoxythiophen-2-yl)butyl]isoindole-1,3-dione?
The InChIKey is MMJIYTIZPUUBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-21-15-10-9-12(22-15)6-4-5-11-18-16(19)13-7-2-3-8-14(13)17(18)20/h2-3,7-10H,4-6,11H2,1H3.
What are the key properties of 2-[4-(5-methoxythiophen-2-yl)butyl]isoindole-1,3-dione?
2-[4-(5-methoxythiophen-2-yl)butyl]isoindole-1,3-dione has a molecular weight of 315.39 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methoxythiophen-2-yl)butyl]isoindole-1,3-dione is sourced from PubChem (CID 22115173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).