2-[[2-chloro-6-(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine;hydrochloride

C19H18Cl2F3N3O2S2 — CID 10324114

IUPAC2-[[2-chloro-6-(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine;hydrochloride
SMILESCl.O=S(=O)(Cc1c(Cl)cccc1C(F)(F)F)c1cc2c(N3CCNCC3)nccc2s1
InChIInChI=1S/C19H17ClF3N3O2S2.ClH/c20-15-3-1-2-14(19(21,22)23)13(15)11-30(27,28)17-10-12-16(29-17)4-5-25-18(12)26-8-6-24-7-9-26;/h1-5,10,24H,6-9,11H2;1H
InChIKeyMQPYSWPEWZGHMZ-UHFFFAOYSA-N
MW512.41 g/mol
LogP4.77
Rot. Bonds4

About 2-[[2-chloro-6-(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine;hydrochloride

2-[[2-chloro-6-(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine;hydrochloride (PubChem CID 10324114) has the molecular formula C19H18Cl2F3N3O2S2 and a molecular weight of 512.41 g/mol. Its IUPAC name is 2-[[2-chloro-6-(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine;hydrochloride.

Molecular Properties

Compound Name2-[[2-chloro-6-(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine;hydrochloride
PubChem CID10324114
Molecular FormulaC19H18Cl2F3N3O2S2
Molecular Weight512.41 g/mol
Exact Mass511.02
IUPAC Name2-[[2-chloro-6-(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine;hydrochloride
SMILESCl.O=S(=O)(Cc1c(Cl)cccc1C(F)(F)F)c1cc2c(N3CCNCC3)nccc2s1
InChIInChI=1S/C19H17ClF3N3O2S2.ClH/c20-15-3-1-2-14(19(21,22)23)13(15)11-30(27,28)17-10-12-16(29-17)4-5-25-18(12)26-8-6-24-7-9-26;/h1-5,10,24H,6-9,11H2;1H
InChIKeyMQPYSWPEWZGHMZ-UHFFFAOYSA-N
XLogP4.77
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.41
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-6-(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine;hydrochloride?
The IUPAC name of 2-[[2-chloro-6-(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine;hydrochloride (CID 10324114) is 2-[[2-chloro-6-(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine;hydrochloride.
What is the SMILES notation for 2-[[2-chloro-6-(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine;hydrochloride?
The canonical SMILES for 2-[[2-chloro-6-(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine;hydrochloride is Cl.O=S(=O)(Cc1c(Cl)cccc1C(F)(F)F)c1cc2c(N3CCNCC3)nccc2s1.
What is the InChIKey of 2-[[2-chloro-6-(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine;hydrochloride?
The InChIKey is MQPYSWPEWZGHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O2S2.ClH/c20-15-3-1-2-14(19(21,22)23)13(15)11-30(27,28)17-10-12-16(29-17)4-5-25-18(12)26-8-6-24-7-9-26;/h1-5,10,24H,6-9,11H2;1H.
What are the key properties of 2-[[2-chloro-6-(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine;hydrochloride?
2-[[2-chloro-6-(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine;hydrochloride has a molecular weight of 512.41 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-6-(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine;hydrochloride is sourced from PubChem (CID 10324114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).