1,3-benzodioxol-5-yl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

C15H12O4S — CID 2561414

IUPAC1,3-benzodioxol-5-yl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESO=C(Oc1ccc2c(c1)OCO2)c1cc2c(s1)CCC2
InChIInChI=1S/C15H12O4S/c16-15(14-6-9-2-1-3-13(9)20-14)19-10-4-5-11-12(7-10)18-8-17-11/h4-7H,1-3,8H2
InChIKeyMNCNCHAFAWQBGS-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.18
Rot. Bonds2

About 1,3-benzodioxol-5-yl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

1,3-benzodioxol-5-yl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 2561414) has the molecular formula C15H12O4S and a molecular weight of 288.32 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID2561414
Molecular FormulaC15H12O4S
Molecular Weight288.32 g/mol
Exact Mass288.05
IUPAC Name1,3-benzodioxol-5-yl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESO=C(Oc1ccc2c(c1)OCO2)c1cc2c(s1)CCC2
InChIInChI=1S/C15H12O4S/c16-15(14-6-9-2-1-3-13(9)20-14)19-10-4-5-11-12(7-10)18-8-17-11/h4-7H,1-3,8H2
InChIKeyMNCNCHAFAWQBGS-UHFFFAOYSA-N
XLogP3.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-acetamidophenyl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 39644903
N-(1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2582289
1,3-benzodioxol-5-yl 3-phenoxybenzoate
CID 4565190
1,3-benzodioxol-5-yl 3-(methylsulfanylmethyl)benzoate
CID 8777258
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 3662189
(3-nitrophenyl) 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7926127
[4-[(2,5-dioxoimidazolidin-4-yl)methyl]phenyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 102560682
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 1245498
methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 3506281
1,3-benzodioxol-5-yl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7741492
1,3-benzodioxol-5-yl 4-bromo-3,5-dimethoxybenzoate
CID 26688614
1,3-benzodioxol-5-yl 2-benzylbenzoate
CID 7913534

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-yl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (CID 2561414) is 1,3-benzodioxol-5-yl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-yl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is O=C(Oc1ccc2c(c1)OCO2)c1cc2c(s1)CCC2.
What is the InChIKey of 1,3-benzodioxol-5-yl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is MNCNCHAFAWQBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4S/c16-15(14-6-9-2-1-3-13(9)20-14)19-10-4-5-11-12(7-10)18-8-17-11/h4-7H,1-3,8H2.
What are the key properties of 1,3-benzodioxol-5-yl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
1,3-benzodioxol-5-yl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 288.32 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 2561414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).