tert-butyl 4-(1,3-dioxoisoindol-2-yl)-4-thiophen-3-ylbutanoate

C20H21NO4S — CID 149348280

IUPACtert-butyl 4-(1,3-dioxoisoindol-2-yl)-4-thiophen-3-ylbutanoate
SMILESCC(C)(C)OC(=O)CCC(c1ccsc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H21NO4S/c1-20(2,3)25-17(22)9-8-16(13-10-11-26-12-13)21-18(23)14-6-4-5-7-15(14)19(21)24/h4-7,10-12,16H,8-9H2,1-3H3
InChIKeyYFMRZOIXYVMKGP-UHFFFAOYSA-N
MW371.46 g/mol
LogP4.21
Rot. Bonds5

About tert-butyl 4-(1,3-dioxoisoindol-2-yl)-4-thiophen-3-ylbutanoate

tert-butyl 4-(1,3-dioxoisoindol-2-yl)-4-thiophen-3-ylbutanoate (PubChem CID 149348280) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is tert-butyl 4-(1,3-dioxoisoindol-2-yl)-4-thiophen-3-ylbutanoate.

Molecular Properties

Compound Nametert-butyl 4-(1,3-dioxoisoindol-2-yl)-4-thiophen-3-ylbutanoate
PubChem CID149348280
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Nametert-butyl 4-(1,3-dioxoisoindol-2-yl)-4-thiophen-3-ylbutanoate
SMILESCC(C)(C)OC(=O)CCC(c1ccsc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H21NO4S/c1-20(2,3)25-17(22)9-8-16(13-10-11-26-12-13)21-18(23)14-6-4-5-7-15(14)19(21)24/h4-7,10-12,16H,8-9H2,1-3H3
InChIKeyYFMRZOIXYVMKGP-UHFFFAOYSA-N
XLogP4.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1,3-dioxoisoindol-2-yl)-4-thiophen-3-ylbutanoate?
The IUPAC name of tert-butyl 4-(1,3-dioxoisoindol-2-yl)-4-thiophen-3-ylbutanoate (CID 149348280) is tert-butyl 4-(1,3-dioxoisoindol-2-yl)-4-thiophen-3-ylbutanoate.
What is the SMILES notation for tert-butyl 4-(1,3-dioxoisoindol-2-yl)-4-thiophen-3-ylbutanoate?
The canonical SMILES for tert-butyl 4-(1,3-dioxoisoindol-2-yl)-4-thiophen-3-ylbutanoate is CC(C)(C)OC(=O)CCC(c1ccsc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl 4-(1,3-dioxoisoindol-2-yl)-4-thiophen-3-ylbutanoate?
The InChIKey is YFMRZOIXYVMKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-20(2,3)25-17(22)9-8-16(13-10-11-26-12-13)21-18(23)14-6-4-5-7-15(14)19(21)24/h4-7,10-12,16H,8-9H2,1-3H3.
What are the key properties of tert-butyl 4-(1,3-dioxoisoindol-2-yl)-4-thiophen-3-ylbutanoate?
tert-butyl 4-(1,3-dioxoisoindol-2-yl)-4-thiophen-3-ylbutanoate has a molecular weight of 371.46 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1,3-dioxoisoindol-2-yl)-4-thiophen-3-ylbutanoate is sourced from PubChem (CID 149348280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).