tert-butyl 6-oxo-5-phenacyl-4H-cyclopenta[b]thiophene-5-carboxylate

C20H20O4S — CID 134842077

IUPACtert-butyl 6-oxo-5-phenacyl-4H-cyclopenta[b]thiophene-5-carboxylate
SMILESCC(C)(C)OC(=O)C1(CC(=O)c2ccccc2)Cc2ccsc2C1=O
InChIInChI=1S/C20H20O4S/c1-19(2,3)24-18(23)20(11-14-9-10-25-16(14)17(20)22)12-15(21)13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3
InChIKeyJBZMYQQJSGTYOP-UHFFFAOYSA-N
MW356.44 g/mol
LogP4.09
Rot. Bonds4

About tert-butyl 6-oxo-5-phenacyl-4H-cyclopenta[b]thiophene-5-carboxylate

tert-butyl 6-oxo-5-phenacyl-4H-cyclopenta[b]thiophene-5-carboxylate (PubChem CID 134842077) has the molecular formula C20H20O4S and a molecular weight of 356.44 g/mol. Its IUPAC name is tert-butyl 6-oxo-5-phenacyl-4H-cyclopenta[b]thiophene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-oxo-5-phenacyl-4H-cyclopenta[b]thiophene-5-carboxylate
PubChem CID134842077
Molecular FormulaC20H20O4S
Molecular Weight356.44 g/mol
Exact Mass356.11
IUPAC Nametert-butyl 6-oxo-5-phenacyl-4H-cyclopenta[b]thiophene-5-carboxylate
SMILESCC(C)(C)OC(=O)C1(CC(=O)c2ccccc2)Cc2ccsc2C1=O
InChIInChI=1S/C20H20O4S/c1-19(2,3)24-18(23)20(11-14-9-10-25-16(14)17(20)22)12-15(21)13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3
InChIKeyJBZMYQQJSGTYOP-UHFFFAOYSA-N
XLogP4.09
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-3-oxo-2-phenacyl-1H-indene-2-carboxylate
CID 135016562
tert-butyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate
CID 69428584
methyl 3-oxo-2-(2-oxopropyl)-1H-indene-2-carboxylate
CID 134850202
tert-butyl (2R)-2-[(E)-5-methoxy-5-oxopent-2-enyl]-3-oxo-1H-indene-2-carboxylate
CID 102078612
tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573
tert-butyl (2R)-2-[(E)-4-(benzenesulfonyl)but-2-enyl]-3-oxo-1H-indene-2-carboxylate
CID 16658429
tert-butyl 3-benzyl-1-methyl-2-oxopyrrolidine-3-carboxylate
CID 142723655
2-(2-tert-butyl-1,3-dioxolan-2-yl)-1-phenylethanone
CID 14491690
tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 15965724
tert-butyl (2S)-2-acetyl-2-fluoro-4-oxo-4-phenylbutanoate
CID 134947277
tert-butyl (6Z)-8-methyl-9-oxo-7-phenyl-4,5-dihydrothieno[2,3-c]azocine-5-carboxylate
CID 132515466
tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10266125

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-oxo-5-phenacyl-4H-cyclopenta[b]thiophene-5-carboxylate?
The IUPAC name of tert-butyl 6-oxo-5-phenacyl-4H-cyclopenta[b]thiophene-5-carboxylate (CID 134842077) is tert-butyl 6-oxo-5-phenacyl-4H-cyclopenta[b]thiophene-5-carboxylate.
What is the SMILES notation for tert-butyl 6-oxo-5-phenacyl-4H-cyclopenta[b]thiophene-5-carboxylate?
The canonical SMILES for tert-butyl 6-oxo-5-phenacyl-4H-cyclopenta[b]thiophene-5-carboxylate is CC(C)(C)OC(=O)C1(CC(=O)c2ccccc2)Cc2ccsc2C1=O.
What is the InChIKey of tert-butyl 6-oxo-5-phenacyl-4H-cyclopenta[b]thiophene-5-carboxylate?
The InChIKey is JBZMYQQJSGTYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4S/c1-19(2,3)24-18(23)20(11-14-9-10-25-16(14)17(20)22)12-15(21)13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3.
What are the key properties of tert-butyl 6-oxo-5-phenacyl-4H-cyclopenta[b]thiophene-5-carboxylate?
tert-butyl 6-oxo-5-phenacyl-4H-cyclopenta[b]thiophene-5-carboxylate has a molecular weight of 356.44 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-oxo-5-phenacyl-4H-cyclopenta[b]thiophene-5-carboxylate is sourced from PubChem (CID 134842077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).