2-[2-[(2-chloro-3-pyridinyl)methylideneamino]phenyl]sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

C23H19ClN4OS2 — CID 87048065

About 2-[2-[(2-chloro-3-pyridinyl)methylideneamino]phenyl]sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

2-[2-[(2-chloro-3-pyridinyl)methylideneamino]phenyl]sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 87048065) has the molecular formula C23H19ClN4OS2 and a molecular weight of 467.02 g/mol. Its IUPAC name is 2-[2-[(2-chloro-3-pyridinyl)methylideneamino]phenyl]sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(2-chloro-3-pyridinyl)methylideneamino]phenyl]sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
• PubChem CID: 87048065
• Molecular Formula: C23H19ClN4OS2
• Molecular Weight: 467.02 g/mol
• Exact Mass: 466.07
• IUPAC Name: 2-[2-[(2-chloro-3-pyridinyl)methylideneamino]phenyl]sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
• SMILES: N#Cc1c(NC(=O)CSc2ccccc2/N=C/c2cccnc2Cl)sc2c1CCCC2
• InChI: InChI=1S/C23H19ClN4OS2/c24-22-15(6-5-11-26-22)13-27-18-8-2-4-10-20(18)30-14-21(29)28-23-17(12-25)16-7-1-3-9-19(16)31-23/h2,4-6,8,10-11,13H,1,3,7,9,14H2,(H,28,29)/b27-13+
• InChIKey: PIXGJNOEMWYOLB-UVHMKAGCSA-N
• XLogP: 6.03
• TPSA: 78.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.02
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chloro-3-pyridinyl)methylideneamino]phenyl]sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?

The IUPAC name of 2-[2-[(2-chloro-3-pyridinyl)methylideneamino]phenyl]sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (CID 87048065) is 2-[2-[(2-chloro-3-pyridinyl)methylideneamino]phenyl]sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

What is the SMILES notation for 2-[2-[(2-chloro-3-pyridinyl)methylideneamino]phenyl]sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?

The canonical SMILES for 2-[2-[(2-chloro-3-pyridinyl)methylideneamino]phenyl]sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is N#Cc1c(NC(=O)CSc2ccccc2/N=C/c2cccnc2Cl)sc2c1CCCC2.

What is the InChIKey of 2-[2-[(2-chloro-3-pyridinyl)methylideneamino]phenyl]sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?

The InChIKey is PIXGJNOEMWYOLB-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H19ClN4OS2/c24-22-15(6-5-11-26-22)13-27-18-8-2-4-10-20(18)30-14-21(29)28-23-17(12-25)16-7-1-3-9-19(16)31-23/h2,4-6,8,10-11,13H,1,3,7,9,14H2,(H,28,29)/b27-13+.

What are the key properties of 2-[2-[(2-chloro-3-pyridinyl)methylideneamino]phenyl]sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?

2-[2-[(2-chloro-3-pyridinyl)methylideneamino]phenyl]sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide has a molecular weight of 467.02 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2-chloro-3-pyridinyl)methylideneamino]phenyl]sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 87048065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).