N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[(4-methylphenyl)sulfamoyl]thiophene-2-carboxamide

C17H19N5O3S3 — CID 56576269

IUPACN-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[(4-methylphenyl)sulfamoyl]thiophene-2-carboxamide
SMILESCCn1c(CNC(=O)c2sccc2S(=O)(=O)Nc2ccc(C)cc2)n[nH]c1=S
InChIInChI=1S/C17H19N5O3S3/c1-3-22-14(19-20-17(22)26)10-18-16(23)15-13(8-9-27-15)28(24,25)21-12-6-4-11(2)5-7-12/h4-9,21H,3,10H2,1-2H3,(H,18,23)(H,20,26)
InChIKeyCBCKOPQTDLZQHJ-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.06
Rot. Bonds7

About N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[(4-methylphenyl)sulfamoyl]thiophene-2-carboxamide

N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[(4-methylphenyl)sulfamoyl]thiophene-2-carboxamide (PubChem CID 56576269) has the molecular formula C17H19N5O3S3 and a molecular weight of 437.57 g/mol. Its IUPAC name is N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[(4-methylphenyl)sulfamoyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[(4-methylphenyl)sulfamoyl]thiophene-2-carboxamide
PubChem CID56576269
Molecular FormulaC17H19N5O3S3
Molecular Weight437.57 g/mol
Exact Mass437.07
IUPAC NameN-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[(4-methylphenyl)sulfamoyl]thiophene-2-carboxamide
SMILESCCn1c(CNC(=O)c2sccc2S(=O)(=O)Nc2ccc(C)cc2)n[nH]c1=S
InChIInChI=1S/C17H19N5O3S3/c1-3-22-14(19-20-17(22)26)10-18-16(23)15-13(8-9-27-15)28(24,25)21-12-6-4-11(2)5-7-12/h4-9,21H,3,10H2,1-2H3,(H,18,23)(H,20,26)
InChIKeyCBCKOPQTDLZQHJ-UHFFFAOYSA-N
XLogP3.06
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[(4-methylphenyl)sulfamoyl]thiophene-2-carboxamide 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-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 56543652
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(phenylsulfamoyl)benzamide
CID 56535931
3-[(4-methylphenyl)sulfamoyl]-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]thiophene-2-carboxamide
CID 86876091
2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methylphenyl)acetamide
CID 1092742
5-(diethylsulfamoyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide
CID 56543559
3-[(4-methylphenyl)sulfamoyl]-N-(1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 60615636
5-(4-bromophenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
CID 56576336
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide
CID 56543877
2-(2,4-dimethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 56565007
4-[(3,5-difluorobenzoyl)amino]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxybenzamide
CID 56576043
(2S,3S)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-3-phenylbutanamide
CID 99813420
3-[(2,4-dimethylanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 865608

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[(4-methylphenyl)sulfamoyl]thiophene-2-carboxamide?
The IUPAC name of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[(4-methylphenyl)sulfamoyl]thiophene-2-carboxamide (CID 56576269) is N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[(4-methylphenyl)sulfamoyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[(4-methylphenyl)sulfamoyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[(4-methylphenyl)sulfamoyl]thiophene-2-carboxamide is CCn1c(CNC(=O)c2sccc2S(=O)(=O)Nc2ccc(C)cc2)n[nH]c1=S.
What is the InChIKey of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[(4-methylphenyl)sulfamoyl]thiophene-2-carboxamide?
The InChIKey is CBCKOPQTDLZQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S3/c1-3-22-14(19-20-17(22)26)10-18-16(23)15-13(8-9-27-15)28(24,25)21-12-6-4-11(2)5-7-12/h4-9,21H,3,10H2,1-2H3,(H,18,23)(H,20,26).
What are the key properties of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[(4-methylphenyl)sulfamoyl]thiophene-2-carboxamide?
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[(4-methylphenyl)sulfamoyl]thiophene-2-carboxamide has a molecular weight of 437.57 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[(4-methylphenyl)sulfamoyl]thiophene-2-carboxamide is sourced from PubChem (CID 56576269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).