tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate

C20H28O4S — CID 130240286

IUPACtert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)/C=C/c1sc2c(c1C(=O)OC(C)(C)C)CC(C)(C)CC2
InChIInChI=1S/C20H28O4S/c1-7-23-16(21)9-8-15-17(18(22)24-19(2,3)4)13-12-20(5,6)11-10-14(13)25-15/h8-9H,7,10-12H2,1-6H3/b9-8+
InChIKeyZMKJOIKQSAXLEO-CMDGGOBGSA-N
MW364.51 g/mol
LogP4.79
Rot. Bonds4

About tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate

tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate (PubChem CID 130240286) has the molecular formula C20H28O4S and a molecular weight of 364.51 g/mol. Its IUPAC name is tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
PubChem CID130240286
Molecular FormulaC20H28O4S
Molecular Weight364.51 g/mol
Exact Mass364.17
IUPAC Nametert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)/C=C/c1sc2c(c1C(=O)OC(C)(C)C)CC(C)(C)CC2
InChIInChI=1S/C20H28O4S/c1-7-23-16(21)9-8-15-17(18(22)24-19(2,3)4)13-12-20(5,6)11-10-14(13)25-15/h8-9H,7,10-12H2,1-6H3/b9-8+
InChIKeyZMKJOIKQSAXLEO-CMDGGOBGSA-N
XLogP4.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-(4-ethylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 130399439
tert-butyl 2-(4-bromophenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 130398667
tert-butyl 2-(ethoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 10496292
ethyl 2'-aminospiro[1,3-dioxole-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxylate
CID 156696206
tert-butyl 4-[[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]phenyl]methyl]piperidine-1-carboxylate
CID 130239629
ethyl (E)-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]prop-2-enoate
CID 22325126
tert-butyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate
CID 86585772
ethyl (5S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 167682090
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 65142616
5,5-dimethyl-2-[(3Z)-penta-1,3-dien-2-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130240126
tert-butyl 2-amino-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 70427663
tert-butyl 4-(2-ethoxy-2-oxoethylidene)-2,2-dimethylpiperidine-1-carboxylate
CID 155892024

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate (CID 130240286) is tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate is CCOC(=O)/C=C/c1sc2c(c1C(=O)OC(C)(C)C)CC(C)(C)CC2.
What is the InChIKey of tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The InChIKey is ZMKJOIKQSAXLEO-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H28O4S/c1-7-23-16(21)9-8-15-17(18(22)24-19(2,3)4)13-12-20(5,6)11-10-14(13)25-15/h8-9H,7,10-12H2,1-6H3/b9-8+.
What are the key properties of tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate?
tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate has a molecular weight of 364.51 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 130240286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).