N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethylquinolin-3-yl)acetamide

C22H21N3OS — CID 55333438

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethylquinolin-3-yl)acetamide
SMILESCc1nc2ccccc2c(C)c1CC(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C22H21N3OS/c1-13-15-7-3-5-9-19(15)24-14(2)17(13)11-21(26)25-22-18(12-23)16-8-4-6-10-20(16)27-22/h3,5,7,9H,4,6,8,10-11H2,1-2H3,(H,25,26)
InChIKeyGRFMAALYYYJHCS-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.84
Rot. Bonds3

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethylquinolin-3-yl)acetamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethylquinolin-3-yl)acetamide (PubChem CID 55333438) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethylquinolin-3-yl)acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethylquinolin-3-yl)acetamide
PubChem CID55333438
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethylquinolin-3-yl)acetamide
SMILESCc1nc2ccccc2c(C)c1CC(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C22H21N3OS/c1-13-15-7-3-5-9-19(15)24-14(2)17(13)11-21(26)25-22-18(12-23)16-8-4-6-10-20(16)27-22/h3,5,7,9H,4,6,8,10-11H2,1-2H3,(H,25,26)
InChIKeyGRFMAALYYYJHCS-UHFFFAOYSA-N
XLogP4.84
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethylquinolin-3-yl)acetamide with MolForge

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Related Compounds

2-[[2-(2,4-dimethylquinolin-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55371045
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 8907885
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 3366554
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylquinolin-2-yl)sulfanylbutanamide
CID 46301909
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-phenylpropanamide
CID 759528
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide
CID 3650163
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597202
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)acetamide
CID 136516213
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16531915
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-indol-2-yl)acetamide
CID 57393990
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide;hydrate
CID 16760525
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-quinazolin-4-ylsulfanylacetamide
CID 2362330

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethylquinolin-3-yl)acetamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethylquinolin-3-yl)acetamide (CID 55333438) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethylquinolin-3-yl)acetamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethylquinolin-3-yl)acetamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethylquinolin-3-yl)acetamide is Cc1nc2ccccc2c(C)c1CC(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethylquinolin-3-yl)acetamide?
The InChIKey is GRFMAALYYYJHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-13-15-7-3-5-9-19(15)24-14(2)17(13)11-21(26)25-22-18(12-23)16-8-4-6-10-20(16)27-22/h3,5,7,9H,4,6,8,10-11H2,1-2H3,(H,25,26).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethylquinolin-3-yl)acetamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethylquinolin-3-yl)acetamide has a molecular weight of 375.50 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethylquinolin-3-yl)acetamide is sourced from PubChem (CID 55333438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).