propan-2-yl 2-[4-(3-oxo-7-thiophen-2-yl-1H-isoindol-2-yl)phenyl]propanoate

C24H23NO3S — CID 70940928

IUPACpropan-2-yl 2-[4-(3-oxo-7-thiophen-2-yl-1H-isoindol-2-yl)phenyl]propanoate
SMILESCC(C)OC(=O)C(C)c1ccc(N2Cc3c(cccc3-c3cccs3)C2=O)cc1
InChIInChI=1S/C24H23NO3S/c1-15(2)28-24(27)16(3)17-9-11-18(12-10-17)25-14-21-19(22-8-5-13-29-22)6-4-7-20(21)23(25)26/h4-13,15-16H,14H2,1-3H3
InChIKeyNJXOSKDBWNCEEY-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.63
Rot. Bonds5

About propan-2-yl 2-[4-(3-oxo-7-thiophen-2-yl-1H-isoindol-2-yl)phenyl]propanoate

propan-2-yl 2-[4-(3-oxo-7-thiophen-2-yl-1H-isoindol-2-yl)phenyl]propanoate (PubChem CID 70940928) has the molecular formula C24H23NO3S and a molecular weight of 405.52 g/mol. Its IUPAC name is propan-2-yl 2-[4-(3-oxo-7-thiophen-2-yl-1H-isoindol-2-yl)phenyl]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(3-oxo-7-thiophen-2-yl-1H-isoindol-2-yl)phenyl]propanoate
PubChem CID70940928
Molecular FormulaC24H23NO3S
Molecular Weight405.52 g/mol
Exact Mass405.14
IUPAC Namepropan-2-yl 2-[4-(3-oxo-7-thiophen-2-yl-1H-isoindol-2-yl)phenyl]propanoate
SMILESCC(C)OC(=O)C(C)c1ccc(N2Cc3c(cccc3-c3cccs3)C2=O)cc1
InChIInChI=1S/C24H23NO3S/c1-15(2)28-24(27)16(3)17-9-11-18(12-10-17)25-14-21-19(22-8-5-13-29-22)6-4-7-20(21)23(25)26/h4-13,15-16H,14H2,1-3H3
InChIKeyNJXOSKDBWNCEEY-UHFFFAOYSA-N
XLogP5.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(3-oxo-7-thiophen-2-yl-1H-isoindol-2-yl)phenyl]propanoate?
The IUPAC name of propan-2-yl 2-[4-(3-oxo-7-thiophen-2-yl-1H-isoindol-2-yl)phenyl]propanoate (CID 70940928) is propan-2-yl 2-[4-(3-oxo-7-thiophen-2-yl-1H-isoindol-2-yl)phenyl]propanoate.
What is the SMILES notation for propan-2-yl 2-[4-(3-oxo-7-thiophen-2-yl-1H-isoindol-2-yl)phenyl]propanoate?
The canonical SMILES for propan-2-yl 2-[4-(3-oxo-7-thiophen-2-yl-1H-isoindol-2-yl)phenyl]propanoate is CC(C)OC(=O)C(C)c1ccc(N2Cc3c(cccc3-c3cccs3)C2=O)cc1.
What is the InChIKey of propan-2-yl 2-[4-(3-oxo-7-thiophen-2-yl-1H-isoindol-2-yl)phenyl]propanoate?
The InChIKey is NJXOSKDBWNCEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3S/c1-15(2)28-24(27)16(3)17-9-11-18(12-10-17)25-14-21-19(22-8-5-13-29-22)6-4-7-20(21)23(25)26/h4-13,15-16H,14H2,1-3H3.
What are the key properties of propan-2-yl 2-[4-(3-oxo-7-thiophen-2-yl-1H-isoindol-2-yl)phenyl]propanoate?
propan-2-yl 2-[4-(3-oxo-7-thiophen-2-yl-1H-isoindol-2-yl)phenyl]propanoate has a molecular weight of 405.52 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(3-oxo-7-thiophen-2-yl-1H-isoindol-2-yl)phenyl]propanoate is sourced from PubChem (CID 70940928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).