3-chloro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide

C16H10ClN3OS4 — CID 55382652

About 3-chloro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide

3-chloro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 55382652) has the molecular formula C16H10ClN3OS4 and a molecular weight of 424.00 g/mol. Its IUPAC name is 3-chloro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 55382652
• Molecular Formula: C16H10ClN3OS4
• Molecular Weight: 424.00 g/mol
• Exact Mass: 422.94
• IUPAC Name: 3-chloro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
• SMILES: O=C(Nc1nnc(SCc2cccs2)s1)c1sc2ccccc2c1Cl
• InChI: InChI=1S/C16H10ClN3OS4/c17-12-10-5-1-2-6-11(10)24-13(12)14(21)18-15-19-20-16(25-15)23-8-9-4-3-7-22-9/h1-7H,8H2,(H,18,19,21)
• InChIKey: ZUXZQHLCZVGROI-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.00
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 3-chloro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide (CID 55382652) is 3-chloro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide is O=C(Nc1nnc(SCc2cccs2)s1)c1sc2ccccc2c1Cl.

What is the InChIKey of 3-chloro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?

The InChIKey is ZUXZQHLCZVGROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3OS4/c17-12-10-5-1-2-6-11(10)24-13(12)14(21)18-15-19-20-16(25-15)23-8-9-4-3-7-22-9/h1-7H,8H2,(H,18,19,21).

What are the key properties of 3-chloro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?

3-chloro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 424.00 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55382652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).