N-[5-[(1S)-1-phenylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide

C19H15N3OS3 — CID 42578596

About N-[5-[(1S)-1-phenylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide

N-[5-[(1S)-1-phenylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 42578596) has the molecular formula C19H15N3OS3 and a molecular weight of 397.55 g/mol. Its IUPAC name is N-[5-[(1S)-1-phenylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(1S)-1-phenylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 42578596
• Molecular Formula: C19H15N3OS3
• Molecular Weight: 397.55 g/mol
• Exact Mass: 397.04
• IUPAC Name: N-[5-[(1S)-1-phenylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
• SMILES: C[C@H](Sc1nnc(NC(=O)c2cc3ccccc3s2)s1)c1ccccc1
• InChI: InChI=1S/C19H15N3OS3/c1-12(13-7-3-2-4-8-13)24-19-22-21-18(26-19)20-17(23)16-11-14-9-5-6-10-15(14)25-16/h2-12H,1H3,(H,20,21,23)/t12-/m0/s1
• InChIKey: NTVDUJJCTFMWCA-LBPRGKRZSA-N
• XLogP: 5.86
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.55
LogP ≤ 5	5.86
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-[(1S)-1-phenylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[5-[(1S)-1-phenylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide (CID 42578596) is N-[5-[(1S)-1-phenylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[5-[(1S)-1-phenylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[5-[(1S)-1-phenylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide is C[C@H](Sc1nnc(NC(=O)c2cc3ccccc3s2)s1)c1ccccc1.

What is the InChIKey of N-[5-[(1S)-1-phenylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?

The InChIKey is NTVDUJJCTFMWCA-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H15N3OS3/c1-12(13-7-3-2-4-8-13)24-19-22-21-18(26-19)20-17(23)16-11-14-9-5-6-10-15(14)25-16/h2-12H,1H3,(H,20,21,23)/t12-/m0/s1.

What are the key properties of N-[5-[(1S)-1-phenylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?

N-[5-[(1S)-1-phenylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 397.55 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(1S)-1-phenylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 42578596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).