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

C22H20N4O2S — CID 7747944

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methyl-6-oxo-4-phenylpyrimidin-1-yl)acetamide
SMILESCc1nc(-c2ccccc2)cc(=O)n1CC(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C22H20N4O2S/c1-14-24-18(15-7-3-2-4-8-15)11-21(28)26(14)13-20(27)25-22-17(12-23)16-9-5-6-10-19(16)29-22/h2-4,7-8,11H,5-6,9-10,13H2,1H3,(H,25,27)
InChIKeyITKFXTHCFDBKOC-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.67
Rot. Bonds4

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methyl-6-oxo-4-phenylpyrimidin-1-yl)acetamide (PubChem CID 7747944) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methyl-6-oxo-4-phenylpyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methyl-6-oxo-4-phenylpyrimidin-1-yl)acetamide
PubChem CID7747944
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methyl-6-oxo-4-phenylpyrimidin-1-yl)acetamide
SMILESCc1nc(-c2ccccc2)cc(=O)n1CC(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C22H20N4O2S/c1-14-24-18(15-7-3-2-4-8-15)11-21(28)26(14)13-20(27)25-22-17(12-23)16-9-5-6-10-19(16)29-22/h2-4,7-8,11H,5-6,9-10,13H2,1H3,(H,25,27)
InChIKeyITKFXTHCFDBKOC-UHFFFAOYSA-N
XLogP3.67
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 3337956
2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 3165662
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetate
CID 3921980
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 28690866
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1103649
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)-2-(2-methylphenoxy)acetamide
CID 759817
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-phenylsulfanylacetamide
CID 2970530
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 18207765
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide
CID 3650163
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 4824992
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethylquinolin-3-yl)acetamide
CID 55333438

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methyl-6-oxo-4-phenylpyrimidin-1-yl)acetamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methyl-6-oxo-4-phenylpyrimidin-1-yl)acetamide (CID 7747944) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methyl-6-oxo-4-phenylpyrimidin-1-yl)acetamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methyl-6-oxo-4-phenylpyrimidin-1-yl)acetamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methyl-6-oxo-4-phenylpyrimidin-1-yl)acetamide is Cc1nc(-c2ccccc2)cc(=O)n1CC(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methyl-6-oxo-4-phenylpyrimidin-1-yl)acetamide?
The InChIKey is ITKFXTHCFDBKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-14-24-18(15-7-3-2-4-8-15)11-21(28)26(14)13-20(27)25-22-17(12-23)16-9-5-6-10-19(16)29-22/h2-4,7-8,11H,5-6,9-10,13H2,1H3,(H,25,27).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methyl-6-oxo-4-phenylpyrimidin-1-yl)acetamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methyl-6-oxo-4-phenylpyrimidin-1-yl)acetamide has a molecular weight of 404.50 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-methyl-6-oxo-4-phenylpyrimidin-1-yl)acetamide is sourced from PubChem (CID 7747944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).