4-(4-bromophenyl)-2-tert-butyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;hydrochloride

C18H23BrClNS — CID 54582718

IUPAC4-(4-bromophenyl)-2-tert-butyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;hydrochloride
SMILESCN1Cc2sc(C(C)(C)C)cc2C(c2ccc(Br)cc2)C1.Cl
InChIInChI=1S/C18H22BrNS.ClH/c1-18(2,3)17-9-14-15(10-20(4)11-16(14)21-17)12-5-7-13(19)8-6-12;/h5-9,15H,10-11H2,1-4H3;1H
InChIKeyJKMRZDZGTIWXNB-UHFFFAOYSA-N
MW400.81 g/mol
LogP5.81
Rot. Bonds1

About 4-(4-bromophenyl)-2-tert-butyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;hydrochloride

4-(4-bromophenyl)-2-tert-butyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;hydrochloride (PubChem CID 54582718) has the molecular formula C18H23BrClNS and a molecular weight of 400.81 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-tert-butyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;hydrochloride.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-tert-butyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;hydrochloride
PubChem CID54582718
Molecular FormulaC18H23BrClNS
Molecular Weight400.81 g/mol
Exact Mass399.04
IUPAC Name4-(4-bromophenyl)-2-tert-butyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;hydrochloride
SMILESCN1Cc2sc(C(C)(C)C)cc2C(c2ccc(Br)cc2)C1.Cl
InChIInChI=1S/C18H22BrNS.ClH/c1-18(2,3)17-9-14-15(10-20(4)11-16(14)21-17)12-5-7-13(19)8-6-12;/h5-9,15H,10-11H2,1-4H3;1H
InChIKeyJKMRZDZGTIWXNB-UHFFFAOYSA-N
XLogP5.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.81
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-tert-butyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;hydrochloride?
The IUPAC name of 4-(4-bromophenyl)-2-tert-butyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;hydrochloride (CID 54582718) is 4-(4-bromophenyl)-2-tert-butyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;hydrochloride.
What is the SMILES notation for 4-(4-bromophenyl)-2-tert-butyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;hydrochloride?
The canonical SMILES for 4-(4-bromophenyl)-2-tert-butyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;hydrochloride is CN1Cc2sc(C(C)(C)C)cc2C(c2ccc(Br)cc2)C1.Cl.
What is the InChIKey of 4-(4-bromophenyl)-2-tert-butyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;hydrochloride?
The InChIKey is JKMRZDZGTIWXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNS.ClH/c1-18(2,3)17-9-14-15(10-20(4)11-16(14)21-17)12-5-7-13(19)8-6-12;/h5-9,15H,10-11H2,1-4H3;1H.
What are the key properties of 4-(4-bromophenyl)-2-tert-butyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;hydrochloride?
4-(4-bromophenyl)-2-tert-butyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;hydrochloride has a molecular weight of 400.81 g/mol, XLogP of 5.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-tert-butyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;hydrochloride is sourced from PubChem (CID 54582718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).