N-[2-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenyl]sulfanylphenyl]acetamide

C24H20N4O3S2 — CID 126115988

About N-[2-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenyl]sulfanylphenyl]acetamide

N-[2-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenyl]sulfanylphenyl]acetamide (PubChem CID 126115988) has the molecular formula C24H20N4O3S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is N-[2-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenyl]sulfanylphenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenyl]sulfanylphenyl]acetamide
• PubChem CID: 126115988
• Molecular Formula: C24H20N4O3S2
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.10
• IUPAC Name: N-[2-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenyl]sulfanylphenyl]acetamide
• SMILES: CC(=O)Nc1ccccc1Sc1ccc(C=Nc2sc3c(c2C#N)CCCC3)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H20N4O3S2/c1-15(29)27-19-7-3-5-9-22(19)32-23-11-10-16(12-20(23)28(30)31)14-26-24-18(13-25)17-6-2-4-8-21(17)33-24/h3,5,7,9-12,14H,2,4,6,8H2,1H3,(H,27,29)
• InChIKey: IXOYJJLQYZTFSC-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 108.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenyl]sulfanylphenyl]acetamide?

The IUPAC name of N-[2-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenyl]sulfanylphenyl]acetamide (CID 126115988) is N-[2-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenyl]sulfanylphenyl]acetamide.

What is the SMILES notation for N-[2-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenyl]sulfanylphenyl]acetamide?

The canonical SMILES for N-[2-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenyl]sulfanylphenyl]acetamide is CC(=O)Nc1ccccc1Sc1ccc(C=Nc2sc3c(c2C#N)CCCC3)cc1[N+](=O)[O-].

What is the InChIKey of N-[2-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenyl]sulfanylphenyl]acetamide?

The InChIKey is IXOYJJLQYZTFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S2/c1-15(29)27-19-7-3-5-9-22(19)32-23-11-10-16(12-20(23)28(30)31)14-26-24-18(13-25)17-6-2-4-8-21(17)33-24/h3,5,7,9-12,14H,2,4,6,8H2,1H3,(H,27,29).

What are the key properties of N-[2-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenyl]sulfanylphenyl]acetamide?

N-[2-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenyl]sulfanylphenyl]acetamide has a molecular weight of 476.58 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 126115988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).