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

C24H24ClN3O3S2 — CID 18577066

IUPACN-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-ethylsulfonylbenzamide;hydrochloride
SMILESCCS(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)cc1.Cl
InChIInChI=1S/C24H23N3O3S2.ClH/c1-2-32(29,30)19-10-8-18(9-11-19)23(28)26-24-21(14-25)20-12-13-27(16-22(20)31-24)15-17-6-4-3-5-7-17;/h3-11H,2,12-13,15-16H2,1H3,(H,26,28);1H
InChIKeyHACLXHINFKCWDT-UHFFFAOYSA-N
MW502.06 g/mol
LogP4.65
Rot. Bonds6

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

N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-ethylsulfonylbenzamide;hydrochloride (PubChem CID 18577066) has the molecular formula C24H24ClN3O3S2 and a molecular weight of 502.06 g/mol. Its IUPAC name is N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-ethylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-ethylsulfonylbenzamide;hydrochloride
PubChem CID18577066
Molecular FormulaC24H24ClN3O3S2
Molecular Weight502.06 g/mol
Exact Mass501.09
IUPAC NameN-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-ethylsulfonylbenzamide;hydrochloride
SMILESCCS(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)cc1.Cl
InChIInChI=1S/C24H23N3O3S2.ClH/c1-2-32(29,30)19-10-8-18(9-11-19)23(28)26-24-21(14-25)20-12-13-27(16-22(20)31-24)15-17-6-4-3-5-7-17;/h3-11H,2,12-13,15-16H2,1H3,(H,26,28);1H
InChIKeyHACLXHINFKCWDT-UHFFFAOYSA-N
XLogP4.65
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.06
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 18577064
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 16806196
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(4-chlorophenyl)sulfonylacetamide;hydrochloride
CID 44827444
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-butoxybenzamide
CID 5130639
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CID 71300009
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 121042370
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-phenylpropanamide;hydrochloride
CID 16798207
6-benzyl-2-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 16833107
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-phenylsulfanylacetamide;hydrochloride
CID 16799567
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CID 3360574

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)-4-ethylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-ethylsulfonylbenzamide;hydrochloride (CID 18577066) is N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-ethylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-ethylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-ethylsulfonylbenzamide;hydrochloride is CCS(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)cc1.Cl.
What is the InChIKey of N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-ethylsulfonylbenzamide;hydrochloride?
The InChIKey is HACLXHINFKCWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S2.ClH/c1-2-32(29,30)19-10-8-18(9-11-19)23(28)26-24-21(14-25)20-12-13-27(16-22(20)31-24)15-17-6-4-3-5-7-17;/h3-11H,2,12-13,15-16H2,1H3,(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)-4-ethylsulfonylbenzamide;hydrochloride?
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-ethylsulfonylbenzamide;hydrochloride has a molecular weight of 502.06 g/mol, XLogP of 4.65, 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)-4-ethylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 18577066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).