N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]benzamide

C23H25N9O2S3 — CID 53305399

About N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]benzamide

N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]benzamide (PubChem CID 53305399) has the molecular formula C23H25N9O2S3 and a molecular weight of 555.72 g/mol. Its IUPAC name is N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]benzamide
• PubChem CID: 53305399
• Molecular Formula: C23H25N9O2S3
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.13
• IUPAC Name: N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]benzamide
• SMILES: CC(=O)Nc1sc2c(c1Cc1nnc(SCc3n[nH]c(=S)n3N)n1NC(=O)c1ccccc1)CCCC2
• InChI: InChI=1S/C23H25N9O2S3/c1-13(33)25-21-16(15-9-5-6-10-17(15)37-21)11-18-26-29-23(36-12-19-27-28-22(35)31(19)24)32(18)30-20(34)14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-12,24H2,1H3,(H,25,33)(H,28,35)(H,30,34)
• InChIKey: HIDCUOMINCUVMR-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 148.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]benzamide?

The IUPAC name of N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]benzamide (CID 53305399) is N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]benzamide.

What is the SMILES notation for N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]benzamide?

The canonical SMILES for N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]benzamide is CC(=O)Nc1sc2c(c1Cc1nnc(SCc3n[nH]c(=S)n3N)n1NC(=O)c1ccccc1)CCCC2.

What is the InChIKey of N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]benzamide?

The InChIKey is HIDCUOMINCUVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O2S3/c1-13(33)25-21-16(15-9-5-6-10-17(15)37-21)11-18-26-29-23(36-12-19-27-28-22(35)31(19)24)32(18)30-20(34)14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-12,24H2,1H3,(H,25,33)(H,28,35)(H,30,34).

What are the key properties of N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]benzamide?

N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]benzamide has a molecular weight of 555.72 g/mol, XLogP of 3.41, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]benzamide is sourced from PubChem (CID 53305399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).