N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide

C25H20N4O3S — CID 4607332

IUPACN-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
SMILESN#Cc1c(NC(=O)CN2C(=O)c3ccccc3C2=O)sc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C25H20N4O3S/c26-12-20-17-10-11-28(13-16-6-2-1-3-7-16)14-21(17)33-23(20)27-22(30)15-29-24(31)18-8-4-5-9-19(18)25(29)32/h1-9H,10-11,13-15H2,(H,27,30)
InChIKeyDIFFKNUMEMEJSP-UHFFFAOYSA-N
MW456.53 g/mol
LogP3.41
Rot. Bonds5

About N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide

N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 4607332) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
PubChem CID4607332
Molecular FormulaC25H20N4O3S
Molecular Weight456.53 g/mol
Exact Mass456.13
IUPAC NameN-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
SMILESN#Cc1c(NC(=O)CN2C(=O)c3ccccc3C2=O)sc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C25H20N4O3S/c26-12-20-17-10-11-28(13-16-6-2-1-3-7-16)14-21(17)33-23(20)27-22(30)15-29-24(31)18-8-4-5-9-19(18)25(29)32/h1-9H,10-11,13-15H2,(H,27,30)
InChIKeyDIFFKNUMEMEJSP-UHFFFAOYSA-N
XLogP3.41
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-phenylpropanamide;hydrochloride
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)-2-thiophen-2-ylacetamide
CID 30515949
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-chloropropanamide
CID 71300009
N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 4985735
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)-2-(4-methoxyphenyl)acetamide;hydrochloride
CID 44991266
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(4-ethoxyphenyl)acetamide
CID 30715421
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-phenoxybenzamide;hydrochloride
CID 16806196
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-butoxybenzamide
CID 5130639
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-methylsulfonylbenzamide;hydrochloride
CID 44989538
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-ethylsulfonylbenzamide;hydrochloride
CID 18577066

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-(1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide (CID 4607332) is N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide is N#Cc1c(NC(=O)CN2C(=O)c3ccccc3C2=O)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-(1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is DIFFKNUMEMEJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S/c26-12-20-17-10-11-28(13-16-6-2-1-3-7-16)14-21(17)33-23(20)27-22(30)15-29-24(31)18-8-4-5-9-19(18)25(29)32/h1-9H,10-11,13-15H2,(H,27,30).
What are the key properties of N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide?
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 456.53 g/mol, XLogP of 3.41, 5 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-(1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 4607332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).