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

C19H21N3O2S2 — CID 10047956

IUPAC2-[(4-methylphenyl)methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine
SMILESCc1ccc(CS(=O)(=O)c2cc3c(N4CCNCC4)nccc3s2)cc1
InChIInChI=1S/C19H21N3O2S2/c1-14-2-4-15(5-3-14)13-26(23,24)18-12-16-17(25-18)6-7-21-19(16)22-10-8-20-9-11-22/h2-7,12,20H,8-11,13H2,1H3
InChIKeyYLMCRRIEOMUTGG-UHFFFAOYSA-N
MW387.53 g/mol
LogP2.99
Rot. Bonds4

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

2-[(4-methylphenyl)methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine (PubChem CID 10047956) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine
PubChem CID10047956
Molecular FormulaC19H21N3O2S2
Molecular Weight387.53 g/mol
Exact Mass387.11
IUPAC Name2-[(4-methylphenyl)methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine
SMILESCc1ccc(CS(=O)(=O)c2cc3c(N4CCNCC4)nccc3s2)cc1
InChIInChI=1S/C19H21N3O2S2/c1-14-2-4-15(5-3-14)13-26(23,24)18-12-16-17(25-18)6-7-21-19(16)22-10-8-20-9-11-22/h2-7,12,20H,8-11,13H2,1H3
InChIKeyYLMCRRIEOMUTGG-UHFFFAOYSA-N
XLogP2.99
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine?
The IUPAC name of 2-[(4-methylphenyl)methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine (CID 10047956) is 2-[(4-methylphenyl)methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine is Cc1ccc(CS(=O)(=O)c2cc3c(N4CCNCC4)nccc3s2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine?
The InChIKey is YLMCRRIEOMUTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S2/c1-14-2-4-15(5-3-14)13-26(23,24)18-12-16-17(25-18)6-7-21-19(16)22-10-8-20-9-11-22/h2-7,12,20H,8-11,13H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine?
2-[(4-methylphenyl)methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine has a molecular weight of 387.53 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine is sourced from PubChem (CID 10047956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).