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

C19H13Cl2N3OS3 — CID 18864664

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

3,4-dichloro-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 18864664) has the molecular formula C19H13Cl2N3OS3 and a molecular weight of 466.44 g/mol. Its IUPAC name is 3,4-dichloro-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 18864664
• Molecular Formula: C19H13Cl2N3OS3
• Molecular Weight: 466.44 g/mol
• Exact Mass: 464.96
• IUPAC Name: 3,4-dichloro-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
• SMILES: Cc1ccccc1CSc1nnc(NC(=O)c2sc3cccc(Cl)c3c2Cl)s1
• InChI: InChI=1S/C19H13Cl2N3OS3/c1-10-5-2-3-6-11(10)9-26-19-24-23-18(28-19)22-17(25)16-15(21)14-12(20)7-4-8-13(14)27-16/h2-8H,9H2,1H3,(H,22,23,25)
• InChIKey: XWJYOZQTPXRZRB-UHFFFAOYSA-N
• XLogP: 6.91
• 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	466.44
LogP ≤ 5	6.91
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 3,4-dichloro-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3,4-dichloro-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide (CID 18864664) is 3,4-dichloro-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for 3,4-dichloro-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide is Cc1ccccc1CSc1nnc(NC(=O)c2sc3cccc(Cl)c3c2Cl)s1.

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

The InChIKey is XWJYOZQTPXRZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3OS3/c1-10-5-2-3-6-11(10)9-26-19-24-23-18(28-19)22-17(25)16-15(21)14-12(20)7-4-8-13(14)27-16/h2-8H,9H2,1H3,(H,22,23,25).

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

3,4-dichloro-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 466.44 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18864664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).