3,6-dichloro-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide

C18H10Cl3N3OS3 — CID 3305835

About 3,6-dichloro-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 3305835) has the molecular formula C18H10Cl3N3OS3 and a molecular weight of 486.86 g/mol. Its IUPAC name is 3,6-dichloro-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3,6-dichloro-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 3305835
• Molecular Formula: C18H10Cl3N3OS3
• Molecular Weight: 486.86 g/mol
• Exact Mass: 484.91
• IUPAC Name: 3,6-dichloro-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
• SMILES: O=C(Nc1nnc(SCc2ccccc2Cl)s1)c1sc2cc(Cl)ccc2c1Cl
• InChI: InChI=1S/C18H10Cl3N3OS3/c19-10-5-6-11-13(7-10)27-15(14(11)21)16(25)22-17-23-24-18(28-17)26-8-9-3-1-2-4-12(9)20/h1-7H,8H2,(H,22,23,25)
• InChIKey: NGBTXIHNFFPQCU-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.86
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 3,6-dichloro-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3,6-dichloro-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide (CID 3305835) is 3,6-dichloro-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3,6-dichloro-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3,6-dichloro-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide is O=C(Nc1nnc(SCc2ccccc2Cl)s1)c1sc2cc(Cl)ccc2c1Cl.

What is the InChIKey of 3,6-dichloro-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?

The InChIKey is NGBTXIHNFFPQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl3N3OS3/c19-10-5-6-11-13(7-10)27-15(14(11)21)16(25)22-17-23-24-18(28-17)26-8-9-3-1-2-4-12(9)20/h1-7H,8H2,(H,22,23,25).

What are the key properties of 3,6-dichloro-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?

3,6-dichloro-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 486.86 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dichloro-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3305835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).