N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C19H18FN3OS3 — CID 4832875

About N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 4832875) has the molecular formula C19H18FN3OS3 and a molecular weight of 419.57 g/mol. Its IUPAC name is N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• PubChem CID: 4832875
• Molecular Formula: C19H18FN3OS3
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.06
• IUPAC Name: N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• SMILES: CC1CCc2sc(C(=O)Nc3nnc(SCc4ccc(F)cc4)s3)cc2C1
• InChI: InChI=1S/C19H18FN3OS3/c1-11-2-7-15-13(8-11)9-16(26-15)17(24)21-18-22-23-19(27-18)25-10-12-3-5-14(20)6-4-12/h3-6,9,11H,2,7-8,10H2,1H3,(H,21,22,24)
• InChIKey: GONIMFPPDQNSSI-UHFFFAOYSA-N
• XLogP: 5.41
• 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	419.57
LogP ≤ 5	5.41
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 N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 4832875) is N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC1CCc2sc(C(=O)Nc3nnc(SCc4ccc(F)cc4)s3)cc2C1.

What is the InChIKey of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The InChIKey is GONIMFPPDQNSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3OS3/c1-11-2-7-15-13(8-11)9-16(26-15)17(24)21-18-22-23-19(27-18)25-10-12-3-5-14(20)6-4-12/h3-6,9,11H,2,7-8,10H2,1H3,(H,21,22,24).

What are the key properties of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 419.57 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4832875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).