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

C18H11ClFN3OS3 — CID 18864830

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

3-chloro-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 18864830) has the molecular formula C18H11ClFN3OS3 and a molecular weight of 435.96 g/mol. Its IUPAC name is 3-chloro-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 18864830
• Molecular Formula: C18H11ClFN3OS3
• Molecular Weight: 435.96 g/mol
• Exact Mass: 434.97
• IUPAC Name: 3-chloro-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
• SMILES: O=C(Nc1nnc(SCc2ccccc2F)s1)c1sc2ccccc2c1Cl
• InChI: InChI=1S/C18H11ClFN3OS3/c19-14-11-6-2-4-8-13(11)26-15(14)16(24)21-17-22-23-18(27-17)25-9-10-5-1-3-7-12(10)20/h1-8H,9H2,(H,21,22,24)
• InChIKey: UEIJRTMZFYXAAR-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.96
LogP ≤ 5	6.09
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-chloro-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide (CID 18864830) is 3-chloro-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for 3-chloro-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide is O=C(Nc1nnc(SCc2ccccc2F)s1)c1sc2ccccc2c1Cl.

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

The InChIKey is UEIJRTMZFYXAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN3OS3/c19-14-11-6-2-4-8-13(11)26-15(14)16(24)21-17-22-23-18(27-17)25-9-10-5-1-3-7-12(10)20/h1-8H,9H2,(H,21,22,24).

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

3-chloro-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 435.96 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18864830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).