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

C23H22ClN3OS2 — CID 16799567

IUPACN-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-phenylsulfanylacetamide;hydrochloride
SMILESCl.N#Cc1c(NC(=O)CSc2ccccc2)sc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C23H21N3OS2.ClH/c24-13-20-19-11-12-26(14-17-7-3-1-4-8-17)15-21(19)29-23(20)25-22(27)16-28-18-9-5-2-6-10-18;/h1-10H,11-12,14-16H2,(H,25,27);1H
InChIKeyQFCAFLCJVXSOMF-UHFFFAOYSA-N
MW456.04 g/mol
LogP5.33
Rot. Bonds6

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

N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-phenylsulfanylacetamide;hydrochloride (PubChem CID 16799567) has the molecular formula C23H22ClN3OS2 and a molecular weight of 456.04 g/mol. Its IUPAC name is N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-phenylsulfanylacetamide;hydrochloride.

Molecular Properties

Compound NameN-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-phenylsulfanylacetamide;hydrochloride
PubChem CID16799567
Molecular FormulaC23H22ClN3OS2
Molecular Weight456.04 g/mol
Exact Mass455.09
IUPAC NameN-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-phenylsulfanylacetamide;hydrochloride
SMILESCl.N#Cc1c(NC(=O)CSc2ccccc2)sc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C23H21N3OS2.ClH/c24-13-20-19-11-12-26(14-17-7-3-1-4-8-17)15-21(19)29-23(20)25-22(27)16-28-18-9-5-2-6-10-18;/h1-10H,11-12,14-16H2,(H,25,27);1H
InChIKeyQFCAFLCJVXSOMF-UHFFFAOYSA-N
XLogP5.33
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.04
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 16798207
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CID 18910063
N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 18911779
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19317572
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CID 18898387
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CID 44827444
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4-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
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N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-chloropropanamide
CID 71300009

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-phenylsulfanylacetamide;hydrochloride?
The IUPAC name of N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-phenylsulfanylacetamide;hydrochloride (CID 16799567) is N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-phenylsulfanylacetamide;hydrochloride.
What is the SMILES notation for N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-phenylsulfanylacetamide;hydrochloride?
The canonical SMILES for N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-phenylsulfanylacetamide;hydrochloride is Cl.N#Cc1c(NC(=O)CSc2ccccc2)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-phenylsulfanylacetamide;hydrochloride?
The InChIKey is QFCAFLCJVXSOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS2.ClH/c24-13-20-19-11-12-26(14-17-7-3-1-4-8-17)15-21(19)29-23(20)25-22(27)16-28-18-9-5-2-6-10-18;/h1-10H,11-12,14-16H2,(H,25,27);1H.
What are the key properties of N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-phenylsulfanylacetamide;hydrochloride?
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-phenylsulfanylacetamide;hydrochloride has a molecular weight of 456.04 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-phenylsulfanylacetamide;hydrochloride is sourced from PubChem (CID 16799567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).