N-[[5-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide

C15H14N4O2S3 — CID 8011489

IUPACN-[[5-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C(=O)CSc2n[nH]c(-c3cccs3)n2)s1
InChIInChI=1S/C15H14N4O2S3/c1-9(20)16-7-10-4-5-12(24-10)11(21)8-23-15-17-14(18-19-15)13-3-2-6-22-13/h2-6H,7-8H2,1H3,(H,16,20)(H,17,18,19)
InChIKeyDIPVALXOHLXIOQ-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.21
Rot. Bonds7

About N-[[5-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide

N-[[5-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide (PubChem CID 8011489) has the molecular formula C15H14N4O2S3 and a molecular weight of 378.50 g/mol. Its IUPAC name is N-[[5-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide
PubChem CID8011489
Molecular FormulaC15H14N4O2S3
Molecular Weight378.50 g/mol
Exact Mass378.03
IUPAC NameN-[[5-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C(=O)CSc2n[nH]c(-c3cccs3)n2)s1
InChIInChI=1S/C15H14N4O2S3/c1-9(20)16-7-10-4-5-12(24-10)11(21)8-23-15-17-14(18-19-15)13-3-2-6-22-13/h2-6H,7-8H2,1H3,(H,16,20)(H,17,18,19)
InChIKeyDIPVALXOHLXIOQ-UHFFFAOYSA-N
XLogP3.21
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide?
The IUPAC name of N-[[5-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide (CID 8011489) is N-[[5-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide is CC(=O)NCc1ccc(C(=O)CSc2n[nH]c(-c3cccs3)n2)s1.
What is the InChIKey of N-[[5-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide?
The InChIKey is DIPVALXOHLXIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S3/c1-9(20)16-7-10-4-5-12(24-10)11(21)8-23-15-17-14(18-19-15)13-3-2-6-22-13/h2-6H,7-8H2,1H3,(H,16,20)(H,17,18,19).
What are the key properties of N-[[5-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide?
N-[[5-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide has a molecular weight of 378.50 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide is sourced from PubChem (CID 8011489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).