ethyl 2-fluoro-6H-thieno[2,3-b]pyrrole-5-carboxylate;5-fluorothiophene-3-carbaldehyde

C14H11F2NO3S2 — CID 160915892

IUPACethyl 2-fluoro-6H-thieno[2,3-b]pyrrole-5-carboxylate;5-fluorothiophene-3-carbaldehyde
SMILESCCOC(=O)c1cc2cc(F)sc2[nH]1.O=Cc1csc(F)c1
InChIInChI=1S/C9H8FNO2S.C5H3FOS/c1-2-13-9(12)6-3-5-4-7(10)14-8(5)11-6;6-5-1-4(2-7)3-8-5/h3-4,11H,2H2,1H3;1-3H
InChIKeySRJYBZPXEMTLBE-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.24
Rot. Bonds3

About ethyl 2-fluoro-6H-thieno[2,3-b]pyrrole-5-carboxylate;5-fluorothiophene-3-carbaldehyde

ethyl 2-fluoro-6H-thieno[2,3-b]pyrrole-5-carboxylate;5-fluorothiophene-3-carbaldehyde (PubChem CID 160915892) has the molecular formula C14H11F2NO3S2 and a molecular weight of 343.38 g/mol. Its IUPAC name is ethyl 2-fluoro-6H-thieno[2,3-b]pyrrole-5-carboxylate;5-fluorothiophene-3-carbaldehyde.

Molecular Properties

Compound Nameethyl 2-fluoro-6H-thieno[2,3-b]pyrrole-5-carboxylate;5-fluorothiophene-3-carbaldehyde
PubChem CID160915892
Molecular FormulaC14H11F2NO3S2
Molecular Weight343.38 g/mol
Exact Mass343.01
IUPAC Nameethyl 2-fluoro-6H-thieno[2,3-b]pyrrole-5-carboxylate;5-fluorothiophene-3-carbaldehyde
SMILESCCOC(=O)c1cc2cc(F)sc2[nH]1.O=Cc1csc(F)c1
InChIInChI=1S/C9H8FNO2S.C5H3FOS/c1-2-13-9(12)6-3-5-4-7(10)14-8(5)11-6;6-5-1-4(2-7)3-8-5/h3-4,11H,2H2,1H3;1-3H
InChIKeySRJYBZPXEMTLBE-UHFFFAOYSA-N
XLogP4.24
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-6H-thieno[2,3-b]pyrrole-5-carboxylate;5-fluorothiophene-3-carbaldehyde?
The IUPAC name of ethyl 2-fluoro-6H-thieno[2,3-b]pyrrole-5-carboxylate;5-fluorothiophene-3-carbaldehyde (CID 160915892) is ethyl 2-fluoro-6H-thieno[2,3-b]pyrrole-5-carboxylate;5-fluorothiophene-3-carbaldehyde.
What is the SMILES notation for ethyl 2-fluoro-6H-thieno[2,3-b]pyrrole-5-carboxylate;5-fluorothiophene-3-carbaldehyde?
The canonical SMILES for ethyl 2-fluoro-6H-thieno[2,3-b]pyrrole-5-carboxylate;5-fluorothiophene-3-carbaldehyde is CCOC(=O)c1cc2cc(F)sc2[nH]1.O=Cc1csc(F)c1.
What is the InChIKey of ethyl 2-fluoro-6H-thieno[2,3-b]pyrrole-5-carboxylate;5-fluorothiophene-3-carbaldehyde?
The InChIKey is SRJYBZPXEMTLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2S.C5H3FOS/c1-2-13-9(12)6-3-5-4-7(10)14-8(5)11-6;6-5-1-4(2-7)3-8-5/h3-4,11H,2H2,1H3;1-3H.
What are the key properties of ethyl 2-fluoro-6H-thieno[2,3-b]pyrrole-5-carboxylate;5-fluorothiophene-3-carbaldehyde?
ethyl 2-fluoro-6H-thieno[2,3-b]pyrrole-5-carboxylate;5-fluorothiophene-3-carbaldehyde has a molecular weight of 343.38 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-6H-thieno[2,3-b]pyrrole-5-carboxylate;5-fluorothiophene-3-carbaldehyde is sourced from PubChem (CID 160915892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).