2-bromo-4-pyrrolidin-1-ylthieno[2,3-b]pyridine;hexan-3-one

C17H23BrN2OS — CID 90727617

IUPAC2-bromo-4-pyrrolidin-1-ylthieno[2,3-b]pyridine;hexan-3-one
SMILESBrc1cc2c(N3CCCC3)ccnc2s1.CCCC(=O)CC
InChIInChI=1S/C11H11BrN2S.C6H12O/c12-10-7-8-9(14-5-1-2-6-14)3-4-13-11(8)15-10;1-3-5-6(7)4-2/h3-4,7H,1-2,5-6H2;3-5H2,1-2H3
InChIKeyWGTBJQPWGAWQSV-UHFFFAOYSA-N
MW383.36 g/mol
LogP5.42
Rot. Bonds4

About 2-bromo-4-pyrrolidin-1-ylthieno[2,3-b]pyridine;hexan-3-one

2-bromo-4-pyrrolidin-1-ylthieno[2,3-b]pyridine;hexan-3-one (PubChem CID 90727617) has the molecular formula C17H23BrN2OS and a molecular weight of 383.36 g/mol. Its IUPAC name is 2-bromo-4-pyrrolidin-1-ylthieno[2,3-b]pyridine;hexan-3-one.

Molecular Properties

Compound Name2-bromo-4-pyrrolidin-1-ylthieno[2,3-b]pyridine;hexan-3-one
PubChem CID90727617
Molecular FormulaC17H23BrN2OS
Molecular Weight383.36 g/mol
Exact Mass382.07
IUPAC Name2-bromo-4-pyrrolidin-1-ylthieno[2,3-b]pyridine;hexan-3-one
SMILESBrc1cc2c(N3CCCC3)ccnc2s1.CCCC(=O)CC
InChIInChI=1S/C11H11BrN2S.C6H12O/c12-10-7-8-9(14-5-1-2-6-14)3-4-13-11(8)15-10;1-3-5-6(7)4-2/h3-4,7H,1-2,5-6H2;3-5H2,1-2H3
InChIKeyWGTBJQPWGAWQSV-UHFFFAOYSA-N
XLogP5.42
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.36
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-pyrrolidin-1-ylthieno[2,3-b]pyridine;hexan-3-one?
The IUPAC name of 2-bromo-4-pyrrolidin-1-ylthieno[2,3-b]pyridine;hexan-3-one (CID 90727617) is 2-bromo-4-pyrrolidin-1-ylthieno[2,3-b]pyridine;hexan-3-one.
What is the SMILES notation for 2-bromo-4-pyrrolidin-1-ylthieno[2,3-b]pyridine;hexan-3-one?
The canonical SMILES for 2-bromo-4-pyrrolidin-1-ylthieno[2,3-b]pyridine;hexan-3-one is Brc1cc2c(N3CCCC3)ccnc2s1.CCCC(=O)CC.
What is the InChIKey of 2-bromo-4-pyrrolidin-1-ylthieno[2,3-b]pyridine;hexan-3-one?
The InChIKey is WGTBJQPWGAWQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2S.C6H12O/c12-10-7-8-9(14-5-1-2-6-14)3-4-13-11(8)15-10;1-3-5-6(7)4-2/h3-4,7H,1-2,5-6H2;3-5H2,1-2H3.
What are the key properties of 2-bromo-4-pyrrolidin-1-ylthieno[2,3-b]pyridine;hexan-3-one?
2-bromo-4-pyrrolidin-1-ylthieno[2,3-b]pyridine;hexan-3-one has a molecular weight of 383.36 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-pyrrolidin-1-ylthieno[2,3-b]pyridine;hexan-3-one is sourced from PubChem (CID 90727617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).