2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-4H-isoquinoline-1,3-dione

C16H13NO3S — CID 62024509

IUPAC2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-4H-isoquinoline-1,3-dione
SMILESCc1ccc(C(=O)CN2C(=O)Cc3ccccc3C2=O)s1
InChIInChI=1S/C16H13NO3S/c1-10-6-7-14(21-10)13(18)9-17-15(19)8-11-4-2-3-5-12(11)16(17)20/h2-7H,8-9H2,1H3
InChIKeyWVFIFMGCLZDDDL-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.46
Rot. Bonds3

About 2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-4H-isoquinoline-1,3-dione

2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-4H-isoquinoline-1,3-dione (PubChem CID 62024509) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-4H-isoquinoline-1,3-dione
PubChem CID62024509
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-4H-isoquinoline-1,3-dione
SMILESCc1ccc(C(=O)CN2C(=O)Cc3ccccc3C2=O)s1
InChIInChI=1S/C16H13NO3S/c1-10-6-7-14(21-10)13(18)9-17-15(19)8-11-4-2-3-5-12(11)16(17)20/h2-7H,8-9H2,1H3
InChIKeyWVFIFMGCLZDDDL-UHFFFAOYSA-N
XLogP2.46
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-4H-isoquinoline-1,3-dione (CID 62024509) is 2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-4H-isoquinoline-1,3-dione is Cc1ccc(C(=O)CN2C(=O)Cc3ccccc3C2=O)s1.
What is the InChIKey of 2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-4H-isoquinoline-1,3-dione?
The InChIKey is WVFIFMGCLZDDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-10-6-7-14(21-10)13(18)9-17-15(19)8-11-4-2-3-5-12(11)16(17)20/h2-7H,8-9H2,1H3.
What are the key properties of 2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-4H-isoquinoline-1,3-dione?
2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-4H-isoquinoline-1,3-dione has a molecular weight of 299.35 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 62024509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).