2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide

C18H19N5O3S3 — CID 2086934

IUPAC2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
SMILESCCCCNS(=O)(=O)c1ccc2nc(SCC(=O)Nc3sccc3C#N)[nH]c2c1
InChIInChI=1S/C18H19N5O3S3/c1-2-3-7-20-29(25,26)13-4-5-14-15(9-13)22-18(21-14)28-11-16(24)23-17-12(10-19)6-8-27-17/h4-6,8-9,20H,2-3,7,11H2,1H3,(H,21,22)(H,23,24)
InChIKeyGMICJYWRBUKYCK-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.31
Rot. Bonds9

About 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide

2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide (PubChem CID 2086934) has the molecular formula C18H19N5O3S3 and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
PubChem CID2086934
Molecular FormulaC18H19N5O3S3
Molecular Weight449.58 g/mol
Exact Mass449.07
IUPAC Name2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
SMILESCCCCNS(=O)(=O)c1ccc2nc(SCC(=O)Nc3sccc3C#N)[nH]c2c1
InChIInChI=1S/C18H19N5O3S3/c1-2-3-7-20-29(25,26)13-4-5-14-15(9-13)22-18(21-14)28-11-16(24)23-17-12(10-19)6-8-27-17/h4-6,8-9,20H,2-3,7,11H2,1H3,(H,21,22)(H,23,24)
InChIKeyGMICJYWRBUKYCK-UHFFFAOYSA-N
XLogP3.31
TPSA127.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2376425
2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-phenylacetamide
CID 2405565
2-(1H-benzimidazol-2-ylsulfanyl)-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide
CID 4796833
2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]acetamide
CID 2409982
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4965175
2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 2439083
2-(1H-benzimidazol-2-ylsulfanyl)-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 4141294
2-(1H-benzimidazol-2-ylsulfanyl)-N-[3-(diethylsulfamoyl)phenyl]acetamide
CID 7374613
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 16294068
2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 2815961
N-(1H-benzimidazol-2-yl)-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 8850796
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 25501502

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide?
The IUPAC name of 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide (CID 2086934) is 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide.
What is the SMILES notation for 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide?
The canonical SMILES for 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide is CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)Nc3sccc3C#N)[nH]c2c1.
What is the InChIKey of 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide?
The InChIKey is GMICJYWRBUKYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S3/c1-2-3-7-20-29(25,26)13-4-5-14-15(9-13)22-18(21-14)28-11-16(24)23-17-12(10-19)6-8-27-17/h4-6,8-9,20H,2-3,7,11H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide?
2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide has a molecular weight of 449.58 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide is sourced from PubChem (CID 2086934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).