N-(3-cyanothiophen-2-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide

C17H14N4OS2 — CID 40671159

IUPACN-(3-cyanothiophen-2-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide
SMILESCn1c(-c2ccccc2)cnc1SCC(=O)Nc1sccc1C#N
InChIInChI=1S/C17H14N4OS2/c1-21-14(12-5-3-2-4-6-12)10-19-17(21)24-11-15(22)20-16-13(9-18)7-8-23-16/h2-8,10H,11H2,1H3,(H,20,22)
InChIKeyTYLYWTPNGWJLLI-UHFFFAOYSA-N
MW354.46 g/mol
LogP3.75
Rot. Bonds5

About N-(3-cyanothiophen-2-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide

N-(3-cyanothiophen-2-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide (PubChem CID 40671159) has the molecular formula C17H14N4OS2 and a molecular weight of 354.46 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide
PubChem CID40671159
Molecular FormulaC17H14N4OS2
Molecular Weight354.46 g/mol
Exact Mass354.06
IUPAC NameN-(3-cyanothiophen-2-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide
SMILESCn1c(-c2ccccc2)cnc1SCC(=O)Nc1sccc1C#N
InChIInChI=1S/C17H14N4OS2/c1-21-14(12-5-3-2-4-6-12)10-19-17(21)24-11-15(22)20-16-13(9-18)7-8-23-16/h2-8,10H,11H2,1H3,(H,20,22)
InChIKeyTYLYWTPNGWJLLI-UHFFFAOYSA-N
XLogP3.75
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-cyanophenyl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide
CID 40510800
N-(3-cyanothiophen-2-yl)-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 17448336
N-(2,6-dichlorophenyl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide
CID 40510747
2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 40518719
N-(3-cyanothiophen-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 2390774
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
CID 7690351
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
CID 7814117
2-(2-aminophenyl)sulfanyl-N-(3-cyanothiophen-2-yl)acetamide
CID 43249184
2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 3593088
N-(3-fluoro-4-methylphenyl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide
CID 40510773
N-(3-cyanothiophen-2-yl)-2-[(4-propyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725771
N-(3-cyanothiophen-2-yl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730951

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide (CID 40671159) is N-(3-cyanothiophen-2-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide is Cn1c(-c2ccccc2)cnc1SCC(=O)Nc1sccc1C#N.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide?
The InChIKey is TYLYWTPNGWJLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS2/c1-21-14(12-5-3-2-4-6-12)10-19-17(21)24-11-15(22)20-16-13(9-18)7-8-23-16/h2-8,10H,11H2,1H3,(H,20,22).
What are the key properties of N-(3-cyanothiophen-2-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide?
N-(3-cyanothiophen-2-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide has a molecular weight of 354.46 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 40671159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).