N-[3-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]phenyl]thiophene-2-carboxamide

C19H15N5O2S3 — CID 46553213

IUPACN-[3-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]phenyl]thiophene-2-carboxamide
SMILESO=C(Cn1c(-c2cccs2)n[nH]c1=S)Nc1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C19H15N5O2S3/c25-16(11-24-17(22-23-19(24)27)14-6-2-8-28-14)20-12-4-1-5-13(10-12)21-18(26)15-7-3-9-29-15/h1-10H,11H2,(H,20,25)(H,21,26)(H,23,27)
InChIKeyYBHHLSPRLQUHQO-UHFFFAOYSA-N
MW441.56 g/mol
LogP4.62
Rot. Bonds6

About N-[3-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]phenyl]thiophene-2-carboxamide

N-[3-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]phenyl]thiophene-2-carboxamide (PubChem CID 46553213) has the molecular formula C19H15N5O2S3 and a molecular weight of 441.56 g/mol. Its IUPAC name is N-[3-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]phenyl]thiophene-2-carboxamide
PubChem CID46553213
Molecular FormulaC19H15N5O2S3
Molecular Weight441.56 g/mol
Exact Mass441.04
IUPAC NameN-[3-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]phenyl]thiophene-2-carboxamide
SMILESO=C(Cn1c(-c2cccs2)n[nH]c1=S)Nc1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C19H15N5O2S3/c25-16(11-24-17(22-23-19(24)27)14-6-2-8-28-14)20-12-4-1-5-13(10-12)21-18(26)15-7-3-9-29-15/h1-10H,11H2,(H,20,25)(H,21,26)(H,23,27)
InChIKeyYBHHLSPRLQUHQO-UHFFFAOYSA-N
XLogP4.62
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-anilinophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 18269318
N-(6-methyl-2-pyridinyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 17425112
N-(9-ethylcarbazol-3-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 35508235
N-(2,4-dimethylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 36704967
N-(3-methylbutan-2-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 46666252
N-[4-(4-ethoxyphenoxy)phenyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 24575664
N-(3-ethylpent-1-yn-3-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 18165966
N-heptan-2-yl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 46571169
N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 32867306
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 34288974
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide
CID 60551455
N-(4-ethylphenyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 16573371

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]phenyl]thiophene-2-carboxamide (CID 46553213) is N-[3-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]phenyl]thiophene-2-carboxamide is O=C(Cn1c(-c2cccs2)n[nH]c1=S)Nc1cccc(NC(=O)c2cccs2)c1.
What is the InChIKey of N-[3-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]phenyl]thiophene-2-carboxamide?
The InChIKey is YBHHLSPRLQUHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2S3/c25-16(11-24-17(22-23-19(24)27)14-6-2-8-28-14)20-12-4-1-5-13(10-12)21-18(26)15-7-3-9-29-15/h1-10H,11H2,(H,20,25)(H,21,26)(H,23,27).
What are the key properties of N-[3-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]phenyl]thiophene-2-carboxamide?
N-[3-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]phenyl]thiophene-2-carboxamide has a molecular weight of 441.56 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 46553213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).