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

C23H21Cl2N3O3S2 — CID 44827444

IUPACN-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(4-chlorophenyl)sulfonylacetamide;hydrochloride
SMILESCl.N#Cc1c(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C23H20ClN3O3S2.ClH/c24-17-6-8-18(9-7-17)32(29,30)15-22(28)26-23-20(12-25)19-10-11-27(14-21(19)31-23)13-16-4-2-1-3-5-16;/h1-9H,10-11,13-15H2,(H,26,28);1H
InChIKeyOJVUZETUFSLUDV-UHFFFAOYSA-N
MW522.48 g/mol
LogP4.67
Rot. Bonds6

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

N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(4-chlorophenyl)sulfonylacetamide;hydrochloride (PubChem CID 44827444) has the molecular formula C23H21Cl2N3O3S2 and a molecular weight of 522.48 g/mol. Its IUPAC name is N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(4-chlorophenyl)sulfonylacetamide;hydrochloride.

Molecular Properties

Compound NameN-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(4-chlorophenyl)sulfonylacetamide;hydrochloride
PubChem CID44827444
Molecular FormulaC23H21Cl2N3O3S2
Molecular Weight522.48 g/mol
Exact Mass521.04
IUPAC NameN-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(4-chlorophenyl)sulfonylacetamide;hydrochloride
SMILESCl.N#Cc1c(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C23H20ClN3O3S2.ClH/c24-17-6-8-18(9-7-17)32(29,30)15-22(28)26-23-20(12-25)19-10-11-27(14-21(19)31-23)13-16-4-2-1-3-5-16;/h1-9H,10-11,13-15H2,(H,26,28);1H
InChIKeyOJVUZETUFSLUDV-UHFFFAOYSA-N
XLogP4.67
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-ethylsulfonylbenzamide;hydrochloride
CID 18577066
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CID 16798207
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-phenylsulfanylacetamide;hydrochloride
CID 16799567
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-methylsulfonylbenzamide;hydrochloride
CID 44989538
N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-chlorophenyl)sulfonylacetamide
CID 43980627
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-thiophen-2-ylacetamide
CID 30515949
6-benzyl-2-[[2-(4-fluorophenyl)sulfonylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 16833023
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(4-methoxyphenyl)acetamide;hydrochloride
CID 44991266
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 4231934
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CID 4607332
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-chloropropanamide
CID 71300009
N-[3-cyano-6-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide
CID 156754463

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)-2-(4-chlorophenyl)sulfonylacetamide;hydrochloride?
The IUPAC name of N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(4-chlorophenyl)sulfonylacetamide;hydrochloride (CID 44827444) is N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(4-chlorophenyl)sulfonylacetamide;hydrochloride.
What is the SMILES notation for N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(4-chlorophenyl)sulfonylacetamide;hydrochloride?
The canonical SMILES for N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(4-chlorophenyl)sulfonylacetamide;hydrochloride is Cl.N#Cc1c(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCN(Cc1ccccc1)C2.
What is the InChIKey of N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(4-chlorophenyl)sulfonylacetamide;hydrochloride?
The InChIKey is OJVUZETUFSLUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S2.ClH/c24-17-6-8-18(9-7-17)32(29,30)15-22(28)26-23-20(12-25)19-10-11-27(14-21(19)31-23)13-16-4-2-1-3-5-16;/h1-9H,10-11,13-15H2,(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)-2-(4-chlorophenyl)sulfonylacetamide;hydrochloride?
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(4-chlorophenyl)sulfonylacetamide;hydrochloride has a molecular weight of 522.48 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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)-2-(4-chlorophenyl)sulfonylacetamide;hydrochloride is sourced from PubChem (CID 44827444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).