N-benzyl-2-[(E)-thiophen-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H20N2OS2 — CID 6323641

About N-benzyl-2-[(E)-thiophen-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-benzyl-2-[(E)-thiophen-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 6323641) has the molecular formula C21H20N2OS2 and a molecular weight of 380.54 g/mol. Its IUPAC name is N-benzyl-2-[(E)-thiophen-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(E)-thiophen-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 6323641
• Molecular Formula: C21H20N2OS2
• Molecular Weight: 380.54 g/mol
• Exact Mass: 380.10
• IUPAC Name: N-benzyl-2-[(E)-thiophen-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: O=C(NCc1ccccc1)c1c(/N=C/c2cccs2)sc2c1CCCC2
• InChI: InChI=1S/C21H20N2OS2/c24-20(22-13-15-7-2-1-3-8-15)19-17-10-4-5-11-18(17)26-21(19)23-14-16-9-6-12-25-16/h1-3,6-9,12,14H,4-5,10-11,13H2,(H,22,24)/b23-14+
• InChIKey: UYZDDWHZKHALQO-OEAKJJBVSA-N
• XLogP: 5.37
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.54
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(E)-thiophen-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-benzyl-2-[(E)-thiophen-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 6323641) is N-benzyl-2-[(E)-thiophen-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-benzyl-2-[(E)-thiophen-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-benzyl-2-[(E)-thiophen-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(NCc1ccccc1)c1c(/N=C/c2cccs2)sc2c1CCCC2.

What is the InChIKey of N-benzyl-2-[(E)-thiophen-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is UYZDDWHZKHALQO-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H20N2OS2/c24-20(22-13-15-7-2-1-3-8-15)19-17-10-4-5-11-18(17)26-21(19)23-14-16-9-6-12-25-16/h1-3,6-9,12,14H,4-5,10-11,13H2,(H,22,24)/b23-14+.

What are the key properties of N-benzyl-2-[(E)-thiophen-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

N-benzyl-2-[(E)-thiophen-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 380.54 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(E)-thiophen-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 6323641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).