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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Related Compounds

methyl 4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate
CID 170747823
ethyl 2-[4-[1-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetate
CID 130422004
tert-butyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]propanoate
CID 134839808
tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamate
CID 150385149
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
ditert-butyl (2S)-2-[[4-(1,3-dioxoisoindol-2-yl)butylamino]carbamoylamino]pentanedioate
CID 71275598
tert-butyl 2-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 134882925
tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-3-trityloxypropyl]sulfanylpropanoate
CID 11801840
[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 155179926
tert-butyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 115597534
tert-butyl 2-[1,3-dioxo-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindol-4-yl]oxyacetate
CID 139789678
tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]propanoate
CID 69213221

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).