methyl 5-bromo-6-cyclohexyl-4H-thieno[3,2-b]pyrrole-2-carboxylate

HCID 58679077

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)c1cc2[nH]c(Br)c(C3CCCCC3)c2s1
InChIKey: PRNIDUVRZARLLF-UHFFFAOYSA-N
Molecular formula: C14H16BrNO2S
Average molar mass: 342.25 g/mol

Names & identifiers

Preferred name: methyl 5-bromo-6-cyclohexyl-4H-thieno[3,2-b]pyrrole-2-carboxylate
IUPAC: methyl 5-bromo-6-cyclohexyl-4H-thieno[3,2-b]pyrrole-2-carboxylate

Names & synonyms

SCHEMBL2156348PRNIDUVRZARLLF-UHFFFAOYSA-Nmethyl 5-bromo-6-cyclohexyl-4H-thieno[3,2-b]pyrrole-2-carboxylate

Database identifiers

PubChem CID: 58679077

Properties

Computed structural properties

XLogP: 5.6
Topological polar surface area: 70.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 19
Formal charge: 0
Complexity: 348

Related reactions

14 records

New reaction record

HRID 145120As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 663548As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 829444As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 1008968As productuspto-grants-2011_07

HRID 1008969As reactantuspto-grants-2011_07

HRID 1008976As reactantuspto-grants-2011_07

HRID 1008994As reactantuspto-grants-2011_07

HRID 1123588As productTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

Compound notes

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