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

C15H17BrN2OS — CID 46040037

IUPAC2-bromo-4-[(E)-but-2-enyl]-N-(cyclopropylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
SMILESC/C=C/Cn1c(C(=O)NCC2CC2)cc2sc(Br)cc21
InChIInChI=1S/C15H17BrN2OS/c1-2-3-6-18-11-8-14(16)20-13(11)7-12(18)15(19)17-9-10-4-5-10/h2-3,7-8,10H,4-6,9H2,1H3,(H,17,19)/b3-2+
InChIKeyMUTSMVGXRYQCDB-NSCUHMNNSA-N
MW353.29 g/mol
LogP4.18
Rot. Bonds5

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

2-bromo-4-[(E)-but-2-enyl]-N-(cyclopropylmethyl)thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 46040037) has the molecular formula C15H17BrN2OS and a molecular weight of 353.29 g/mol. Its IUPAC name is 2-bromo-4-[(E)-but-2-enyl]-N-(cyclopropylmethyl)thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name2-bromo-4-[(E)-but-2-enyl]-N-(cyclopropylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID46040037
Molecular FormulaC15H17BrN2OS
Molecular Weight353.29 g/mol
Exact Mass352.02
IUPAC Name2-bromo-4-[(E)-but-2-enyl]-N-(cyclopropylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
SMILESC/C=C/Cn1c(C(=O)NCC2CC2)cc2sc(Br)cc21
InChIInChI=1S/C15H17BrN2OS/c1-2-3-6-18-11-8-14(16)20-13(11)7-12(18)15(19)17-9-10-4-5-10/h2-3,7-8,10H,4-6,9H2,1H3,(H,17,19)/b3-2+
InChIKeyMUTSMVGXRYQCDB-NSCUHMNNSA-N
XLogP4.18
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 54.18
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 2-bromo-4-[(E)-but-2-enyl]-N-(cyclopropylmethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 2-bromo-4-[(E)-but-2-enyl]-N-(cyclopropylmethyl)thieno[3,2-b]pyrrole-5-carboxamide (CID 46040037) is 2-bromo-4-[(E)-but-2-enyl]-N-(cyclopropylmethyl)thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 2-bromo-4-[(E)-but-2-enyl]-N-(cyclopropylmethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 2-bromo-4-[(E)-but-2-enyl]-N-(cyclopropylmethyl)thieno[3,2-b]pyrrole-5-carboxamide is C/C=C/Cn1c(C(=O)NCC2CC2)cc2sc(Br)cc21.
What is the InChIKey of 2-bromo-4-[(E)-but-2-enyl]-N-(cyclopropylmethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is MUTSMVGXRYQCDB-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H17BrN2OS/c1-2-3-6-18-11-8-14(16)20-13(11)7-12(18)15(19)17-9-10-4-5-10/h2-3,7-8,10H,4-6,9H2,1H3,(H,17,19)/b3-2+.
What are the key properties of 2-bromo-4-[(E)-but-2-enyl]-N-(cyclopropylmethyl)thieno[3,2-b]pyrrole-5-carboxamide?
2-bromo-4-[(E)-but-2-enyl]-N-(cyclopropylmethyl)thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 353.29 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(E)-but-2-enyl]-N-(cyclopropylmethyl)thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 46040037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).