1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide

C30H19N7S2 — CID 164759236

About 1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide

1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide (PubChem CID 164759236) has the molecular formula C30H19N7S2 and a molecular weight of 541.67 g/mol. Its IUPAC name is 1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide.

Molecular Properties

• Compound Name: 1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide
• PubChem CID: 164759236
• Molecular Formula: C30H19N7S2
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.11
• IUPAC Name: 1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide
• SMILES: [C-]#[N+]/C(C#N)=N/c1cnc(-c2sc(N(c3ccc(C)cc3)c3ccc(C)cc3)c3ccccc23)c2nsnc12
• InChI: InChI=1S/C30H19N7S2/c1-18-8-12-20(13-9-18)37(21-14-10-19(2)11-15-21)30-23-7-5-4-6-22(23)29(38-30)28-27-26(35-39-36-27)24(17-33-28)34-25(16-31)32-3/h4-15,17H,1-2H3/b34-25+
• InChIKey: KIMQHMYEOPUCAE-YQCHCMBFSA-N
• XLogP: 8.53
• TPSA: 82.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide?

The IUPAC name of 1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide (CID 164759236) is 1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide.

What is the SMILES notation for 1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide?

The canonical SMILES for 1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide is [C-]#[N+]/C(C#N)=N/c1cnc(-c2sc(N(c3ccc(C)cc3)c3ccc(C)cc3)c3ccccc23)c2nsnc12.

What is the InChIKey of 1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide?

The InChIKey is KIMQHMYEOPUCAE-YQCHCMBFSA-N. The full InChI is InChI=1S/C30H19N7S2/c1-18-8-12-20(13-9-18)37(21-14-10-19(2)11-15-21)30-23-7-5-4-6-22(23)29(38-30)28-27-26(35-39-36-27)24(17-33-28)34-25(16-31)32-3/h4-15,17H,1-2H3/b34-25+.

What are the key properties of 1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide?

1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide has a molecular weight of 541.67 g/mol, XLogP of 8.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide is sourced from PubChem (CID 164759236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).