N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-ethyl-5-phenylimidazol-2-yl)sulfanylacetamide

C22H22N4OS2 — CID 6486722

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-ethyl-5-phenylimidazol-2-yl)sulfanylacetamide
SMILESCCn1c(-c2ccccc2)cnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C22H22N4OS2/c1-2-26-18(15-8-4-3-5-9-15)13-24-22(26)28-14-20(27)25-21-17(12-23)16-10-6-7-11-19(16)29-21/h3-5,8-9,13H,2,6-7,10-11,14H2,1H3,(H,25,27)
InChIKeyZBWHAGMELCUFJM-UHFFFAOYSA-N
MW422.58 g/mol
LogP5.11
Rot. Bonds6

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-ethyl-5-phenylimidazol-2-yl)sulfanylacetamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-ethyl-5-phenylimidazol-2-yl)sulfanylacetamide (PubChem CID 6486722) has the molecular formula C22H22N4OS2 and a molecular weight of 422.58 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-ethyl-5-phenylimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-ethyl-5-phenylimidazol-2-yl)sulfanylacetamide
PubChem CID6486722
Molecular FormulaC22H22N4OS2
Molecular Weight422.58 g/mol
Exact Mass422.12
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-ethyl-5-phenylimidazol-2-yl)sulfanylacetamide
SMILESCCn1c(-c2ccccc2)cnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C22H22N4OS2/c1-2-26-18(15-8-4-3-5-9-15)13-24-22(26)28-14-20(27)25-21-17(12-23)16-10-6-7-11-19(16)29-21/h3-5,8-9,13H,2,6-7,10-11,14H2,1H3,(H,25,27)
InChIKeyZBWHAGMELCUFJM-UHFFFAOYSA-N
XLogP5.11
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

Analyze N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-ethyl-5-phenylimidazol-2-yl)sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-Benzothiazol-2-YL)-2-({1-[(4-methylphenyl)methyl]-1H-imidazol-2-YL}sulfanyl)acetamide
CID 7151039
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide
CID 653892
N-(4-cyanophenyl)-2-(2-thiazol-4-ylbenzimidazol-1-yl)acetamide
CID 57401823
2-(3-Benzyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-N-(4,5-dimethyl-thiazol-2-yl)-acetamide
CID 655535
N-(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-2-(4-ethyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 3137491
N-(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-2-[4-(3-methoxy-propyl)-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 3170514
N-(1,3-Benzothiazol-2-YL)-2-[(1-benzyl-1H-imidazol-2-YL)sulfanyl]acetamide
CID 7150992
N-(benzo[d]thiazol-2-yl)-2-((1-(4-fluorobenzyl)-1H-imidazol-2-yl)thio)acetamide
CID 7151016
2-[[2-(1,5-Diphenylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
CID 24459242
6-Methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione
CID 45483832
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide
CID 2947714
N-[4-(propan-2-yl)phenyl]-2-[2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazol-1-yl]acetamide
CID 4084632

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-ethyl-5-phenylimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-ethyl-5-phenylimidazol-2-yl)sulfanylacetamide (CID 6486722) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-ethyl-5-phenylimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-ethyl-5-phenylimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-ethyl-5-phenylimidazol-2-yl)sulfanylacetamide is CCn1c(-c2ccccc2)cnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-ethyl-5-phenylimidazol-2-yl)sulfanylacetamide?
The InChIKey is ZBWHAGMELCUFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS2/c1-2-26-18(15-8-4-3-5-9-15)13-24-22(26)28-14-20(27)25-21-17(12-23)16-10-6-7-11-19(16)29-21/h3-5,8-9,13H,2,6-7,10-11,14H2,1H3,(H,25,27).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-ethyl-5-phenylimidazol-2-yl)sulfanylacetamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-ethyl-5-phenylimidazol-2-yl)sulfanylacetamide has a molecular weight of 422.58 g/mol, XLogP of 5.11, 6 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-(1-ethyl-5-phenylimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 6486722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).