(4-acetamidophenyl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

C16H15NO3S — CID 39644903

IUPAC(4-acetamidophenyl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESCC(=O)Nc1ccc(OC(=O)c2cc3c(s2)CCC3)cc1
InChIInChI=1S/C16H15NO3S/c1-10(18)17-12-5-7-13(8-6-12)20-16(19)15-9-11-3-2-4-14(11)21-15/h5-9H,2-4H2,1H3,(H,17,18)
InChIKeyVWFOXGKSIMMDSG-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.41
Rot. Bonds3

About (4-acetamidophenyl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

(4-acetamidophenyl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 39644903) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is (4-acetamidophenyl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name(4-acetamidophenyl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID39644903
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name(4-acetamidophenyl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESCC(=O)Nc1ccc(OC(=O)c2cc3c(s2)CCC3)cc1
InChIInChI=1S/C16H15NO3S/c1-10(18)17-12-5-7-13(8-6-12)20-16(19)15-9-11-3-2-4-14(11)21-15/h5-9H,2-4H2,1H3,(H,17,18)
InChIKeyVWFOXGKSIMMDSG-UHFFFAOYSA-N
XLogP3.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238358
1,3-benzodioxol-5-yl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 2561414
[1-(4-ethylanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16505585
[2-oxo-2-(4-phenoxyanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238979
N-[4-(2-methoxyethoxy)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46433939
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7291972
methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 3506281
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238843
[2-(4-methylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2414670
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351934
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9426403
N-(4-methylsulfanylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9153937

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of (4-acetamidophenyl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (CID 39644903) is (4-acetamidophenyl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for (4-acetamidophenyl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for (4-acetamidophenyl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is CC(=O)Nc1ccc(OC(=O)c2cc3c(s2)CCC3)cc1.
What is the InChIKey of (4-acetamidophenyl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is VWFOXGKSIMMDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-10(18)17-12-5-7-13(8-6-12)20-16(19)15-9-11-3-2-4-14(11)21-15/h5-9H,2-4H2,1H3,(H,17,18).
What are the key properties of (4-acetamidophenyl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
(4-acetamidophenyl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 301.37 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 39644903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).