[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

C14H13NO3S — CID 8024917

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCC2)c1ccc[nH]1
InChIInChI=1S/C14H13NO3S/c16-11(10-4-2-6-15-10)8-18-14(17)13-7-9-3-1-5-12(9)19-13/h2,4,6-7,15H,1,3,5,8H2
InChIKeyBZJUXVFFQSELGN-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.60
Rot. Bonds4

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 8024917) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID8024917
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCC2)c1ccc[nH]1
InChIInChI=1S/C14H13NO3S/c16-11(10-4-2-6-15-10)8-18-14(17)13-7-9-3-1-5-12(9)19-13/h2,4,6-7,15H,1,3,5,8H2
InChIKeyBZJUXVFFQSELGN-UHFFFAOYSA-N
XLogP2.60
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (CID 8024917) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is O=C(COC(=O)c1cc2c(s1)CCC2)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is BZJUXVFFQSELGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c16-11(10-4-2-6-15-10)8-18-14(17)13-7-9-3-1-5-12(9)19-13/h2,4,6-7,15H,1,3,5,8H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 275.33 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 8024917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).