N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide

C15H9N5OS5 — CID 55437872

About N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide

N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (PubChem CID 55437872) has the molecular formula C15H9N5OS5 and a molecular weight of 435.61 g/mol. Its IUPAC name is N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
• PubChem CID: 55437872
• Molecular Formula: C15H9N5OS5
• Molecular Weight: 435.61 g/mol
• Exact Mass: 434.94
• IUPAC Name: N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
• SMILES: O=C(Nc1nnc(SCc2cccs2)s1)c1cc2c(nc3sccn32)s1
• InChI: InChI=1S/C15H9N5OS5/c21-11(10-6-9-12(25-10)17-14-20(9)3-5-23-14)16-13-18-19-15(26-13)24-7-8-2-1-4-22-8/h1-6H,7H2,(H,16,18,21)
• InChIKey: NMJAWOQWWLIZSE-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.61
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?

The IUPAC name of N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (CID 55437872) is N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide.

What is the SMILES notation for N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?

The canonical SMILES for N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide is O=C(Nc1nnc(SCc2cccs2)s1)c1cc2c(nc3sccn32)s1.

What is the InChIKey of N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?

The InChIKey is NMJAWOQWWLIZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N5OS5/c21-11(10-6-9-12(25-10)17-14-20(9)3-5-23-14)16-13-18-19-15(26-13)24-7-8-2-1-4-22-8/h1-6H,7H2,(H,16,18,21).

What are the key properties of N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?

N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide has a molecular weight of 435.61 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide is sourced from PubChem (CID 55437872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).