5-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-ethyl-3H-isoindol-1-one

C17H17NO3S — CID 67259141

IUPAC5-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-ethyl-3H-isoindol-1-one
SMILESCCN1Cc2cc(-c3ccc(C4OCCO4)s3)ccc2C1=O
InChIInChI=1S/C17H17NO3S/c1-2-18-10-12-9-11(3-4-13(12)16(18)19)14-5-6-15(22-14)17-20-7-8-21-17/h3-6,9,17H,2,7-8,10H2,1H3
InChIKeyZYBLMWZUBKKYBF-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.44
Rot. Bonds3

About 5-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-ethyl-3H-isoindol-1-one

5-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-ethyl-3H-isoindol-1-one (PubChem CID 67259141) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 5-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-ethyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-ethyl-3H-isoindol-1-one
PubChem CID67259141
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name5-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-ethyl-3H-isoindol-1-one
SMILESCCN1Cc2cc(-c3ccc(C4OCCO4)s3)ccc2C1=O
InChIInChI=1S/C17H17NO3S/c1-2-18-10-12-9-11(3-4-13(12)16(18)19)14-5-6-15(22-14)17-20-7-8-21-17/h3-6,9,17H,2,7-8,10H2,1H3
InChIKeyZYBLMWZUBKKYBF-UHFFFAOYSA-N
XLogP3.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-3-ethyl-3,4-dihydro-2H-naphthalen-1-one
CID 123409168
2-ethyl-5-[5-[(E)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one
CID 160812356
5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophene-2-carbaldehyde
CID 72793095
2-[5-[17-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-3,3,14,14-tetrakis(4-methylphenyl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]thiophen-2-yl]-1,3-dioxolane
CID 146366666
2-butyl-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one
CID 53262029
5-[5-(5-amino-3-pyridinyl)thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one
CID 90041936
2-[5-[16-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-3,3,19-tris(4-hexylphenyl)-19-(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]thiophen-2-yl]-1,3-dioxolane
CID 134412095
2-ethyl-5-fluoro-6-hydroxy-3H-isoindol-1-one
CID 144870070
2-(cyclopropylmethyl)-5-methyl-3H-isoindol-1-one;ethene
CID 144549653
4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3H-isoindol-5-yl]benzonitrile
CID 68729339
3-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]-4-methylbenzoic acid
CID 69070755
5-[4-[(3-ethyl-4-hydroxy-5-methyl-2-oxoimidazol-1-yl)methyl]phenyl]-2-(3,3,3-trifluoro-2-hydroxypropyl)-3H-isoindol-1-one
CID 123828484

Frequently Asked Questions

What is the IUPAC name of 5-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-ethyl-3H-isoindol-1-one?
The IUPAC name of 5-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-ethyl-3H-isoindol-1-one (CID 67259141) is 5-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-ethyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-ethyl-3H-isoindol-1-one?
The canonical SMILES for 5-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-ethyl-3H-isoindol-1-one is CCN1Cc2cc(-c3ccc(C4OCCO4)s3)ccc2C1=O.
What is the InChIKey of 5-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-ethyl-3H-isoindol-1-one?
The InChIKey is ZYBLMWZUBKKYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-2-18-10-12-9-11(3-4-13(12)16(18)19)14-5-6-15(22-14)17-20-7-8-21-17/h3-6,9,17H,2,7-8,10H2,1H3.
What are the key properties of 5-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-ethyl-3H-isoindol-1-one?
5-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-ethyl-3H-isoindol-1-one has a molecular weight of 315.39 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-ethyl-3H-isoindol-1-one is sourced from PubChem (CID 67259141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).