2-[(4-bromophenyl)methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine

C18H18BrN3O2S2 — CID 10005739

IUPAC2-[(4-bromophenyl)methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine
SMILESO=S(=O)(Cc1ccc(Br)cc1)c1cc2c(N3CCNCC3)nccc2s1
InChIInChI=1S/C18H18BrN3O2S2/c19-14-3-1-13(2-4-14)12-26(23,24)17-11-15-16(25-17)5-6-21-18(15)22-9-7-20-8-10-22/h1-6,11,20H,7-10,12H2
InChIKeyWDRGRSOMSXGXEU-UHFFFAOYSA-N
MW452.40 g/mol
LogP3.44
Rot. Bonds4

About 2-[(4-bromophenyl)methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine

2-[(4-bromophenyl)methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine (PubChem CID 10005739) has the molecular formula C18H18BrN3O2S2 and a molecular weight of 452.40 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine
PubChem CID10005739
Molecular FormulaC18H18BrN3O2S2
Molecular Weight452.40 g/mol
Exact Mass451.00
IUPAC Name2-[(4-bromophenyl)methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine
SMILESO=S(=O)(Cc1ccc(Br)cc1)c1cc2c(N3CCNCC3)nccc2s1
InChIInChI=1S/C18H18BrN3O2S2/c19-14-3-1-13(2-4-14)12-26(23,24)17-11-15-16(25-17)5-6-21-18(15)22-9-7-20-8-10-22/h1-6,11,20H,7-10,12H2
InChIKeyWDRGRSOMSXGXEU-UHFFFAOYSA-N
XLogP3.44
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine?
The IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine (CID 10005739) is 2-[(4-bromophenyl)methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine is O=S(=O)(Cc1ccc(Br)cc1)c1cc2c(N3CCNCC3)nccc2s1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine?
The InChIKey is WDRGRSOMSXGXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2S2/c19-14-3-1-13(2-4-14)12-26(23,24)17-11-15-16(25-17)5-6-21-18(15)22-9-7-20-8-10-22/h1-6,11,20H,7-10,12H2.
What are the key properties of 2-[(4-bromophenyl)methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine?
2-[(4-bromophenyl)methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine has a molecular weight of 452.40 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine is sourced from PubChem (CID 10005739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).