N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-bromo-2-chlorobenzamide;hydrochloride

C22H18BrCl2N3OS — CID 121023636

IUPACN-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-bromo-2-chlorobenzamide;hydrochloride
SMILESCl.N#Cc1c(NC(=O)c2cc(Br)ccc2Cl)sc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C22H17BrClN3OS.ClH/c23-15-6-7-19(24)17(10-15)21(28)26-22-18(11-25)16-8-9-27(13-20(16)29-22)12-14-4-2-1-3-5-14;/h1-7,10H,8-9,12-13H2,(H,26,28);1H
InChIKeyNDUZSRJWCRZJOM-UHFFFAOYSA-N
MW523.28 g/mol
LogP6.27
Rot. Bonds4

About N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-bromo-2-chlorobenzamide;hydrochloride

N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-bromo-2-chlorobenzamide;hydrochloride (PubChem CID 121023636) has the molecular formula C22H18BrCl2N3OS and a molecular weight of 523.28 g/mol. Its IUPAC name is N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-bromo-2-chlorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-bromo-2-chlorobenzamide;hydrochloride
PubChem CID121023636
Molecular FormulaC22H18BrCl2N3OS
Molecular Weight523.28 g/mol
Exact Mass520.97
IUPAC NameN-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-bromo-2-chlorobenzamide;hydrochloride
SMILESCl.N#Cc1c(NC(=O)c2cc(Br)ccc2Cl)sc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C22H17BrClN3OS.ClH/c23-15-6-7-19(24)17(10-15)21(28)26-22-18(11-25)16-8-9-27(13-20(16)29-22)12-14-4-2-1-3-5-14;/h1-7,10H,8-9,12-13H2,(H,26,28);1H
InChIKeyNDUZSRJWCRZJOM-UHFFFAOYSA-N
XLogP6.27
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.28
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-phenylpropanamide;hydrochloride
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CID 2415224
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CID 71300009
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CID 44989538
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CID 18577066
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-methyl-3-nitrobenzamide
CID 43950676
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(4-chlorophenyl)sulfonylacetamide;hydrochloride
CID 44827444
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Frequently Asked Questions

What is the IUPAC name of N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-bromo-2-chlorobenzamide;hydrochloride?
The IUPAC name of N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-bromo-2-chlorobenzamide;hydrochloride (CID 121023636) is N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-bromo-2-chlorobenzamide;hydrochloride.
What is the SMILES notation for N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-bromo-2-chlorobenzamide;hydrochloride?
The canonical SMILES for N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-bromo-2-chlorobenzamide;hydrochloride is Cl.N#Cc1c(NC(=O)c2cc(Br)ccc2Cl)sc2c1CCN(Cc1ccccc1)C2.
What is the InChIKey of N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-bromo-2-chlorobenzamide;hydrochloride?
The InChIKey is NDUZSRJWCRZJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClN3OS.ClH/c23-15-6-7-19(24)17(10-15)21(28)26-22-18(11-25)16-8-9-27(13-20(16)29-22)12-14-4-2-1-3-5-14;/h1-7,10H,8-9,12-13H2,(H,26,28);1H.
What are the key properties of N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-bromo-2-chlorobenzamide;hydrochloride?
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-bromo-2-chlorobenzamide;hydrochloride has a molecular weight of 523.28 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-bromo-2-chlorobenzamide;hydrochloride is sourced from PubChem (CID 121023636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).