3-bromo-4-[(E)-but-2-enyl]-N-phenylthieno[3,2-b]pyrrole-5-carboxamide

C17H15BrN2OS — CID 46040393

IUPAC3-bromo-4-[(E)-but-2-enyl]-N-phenylthieno[3,2-b]pyrrole-5-carboxamide
SMILESC/C=C/Cn1c(C(=O)Nc2ccccc2)cc2scc(Br)c21
InChIInChI=1S/C17H15BrN2OS/c1-2-3-9-20-14(10-15-16(20)13(18)11-22-15)17(21)19-12-7-5-4-6-8-12/h2-8,10-11H,9H2,1H3,(H,19,21)/b3-2+
InChIKeyPZQQMUJRKQMONL-NSCUHMNNSA-N
MW375.29 g/mol
LogP5.29
Rot. Bonds4

About 3-bromo-4-[(E)-but-2-enyl]-N-phenylthieno[3,2-b]pyrrole-5-carboxamide

3-bromo-4-[(E)-but-2-enyl]-N-phenylthieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 46040393) has the molecular formula C17H15BrN2OS and a molecular weight of 375.29 g/mol. Its IUPAC name is 3-bromo-4-[(E)-but-2-enyl]-N-phenylthieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-4-[(E)-but-2-enyl]-N-phenylthieno[3,2-b]pyrrole-5-carboxamide
PubChem CID46040393
Molecular FormulaC17H15BrN2OS
Molecular Weight375.29 g/mol
Exact Mass374.01
IUPAC Name3-bromo-4-[(E)-but-2-enyl]-N-phenylthieno[3,2-b]pyrrole-5-carboxamide
SMILESC/C=C/Cn1c(C(=O)Nc2ccccc2)cc2scc(Br)c21
InChIInChI=1S/C17H15BrN2OS/c1-2-3-9-20-14(10-15-16(20)13(18)11-22-15)17(21)19-12-7-5-4-6-8-12/h2-8,10-11H,9H2,1H3,(H,19,21)/b3-2+
InChIKeyPZQQMUJRKQMONL-NSCUHMNNSA-N
XLogP5.29
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.29
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(E)-but-2-enyl]-N-phenylthieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 3-bromo-4-[(E)-but-2-enyl]-N-phenylthieno[3,2-b]pyrrole-5-carboxamide (CID 46040393) is 3-bromo-4-[(E)-but-2-enyl]-N-phenylthieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 3-bromo-4-[(E)-but-2-enyl]-N-phenylthieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 3-bromo-4-[(E)-but-2-enyl]-N-phenylthieno[3,2-b]pyrrole-5-carboxamide is C/C=C/Cn1c(C(=O)Nc2ccccc2)cc2scc(Br)c21.
What is the InChIKey of 3-bromo-4-[(E)-but-2-enyl]-N-phenylthieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is PZQQMUJRKQMONL-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H15BrN2OS/c1-2-3-9-20-14(10-15-16(20)13(18)11-22-15)17(21)19-12-7-5-4-6-8-12/h2-8,10-11H,9H2,1H3,(H,19,21)/b3-2+.
What are the key properties of 3-bromo-4-[(E)-but-2-enyl]-N-phenylthieno[3,2-b]pyrrole-5-carboxamide?
3-bromo-4-[(E)-but-2-enyl]-N-phenylthieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 375.29 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(E)-but-2-enyl]-N-phenylthieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 46040393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).