N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiophene-2-carboxamide

C24H19IN2O3S — CID 124533288

About N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiophene-2-carboxamide

N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiophene-2-carboxamide (PubChem CID 124533288) has the molecular formula C24H19IN2O3S and a molecular weight of 542.40 g/mol. Its IUPAC name is N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiophene-2-carboxamide
• PubChem CID: 124533288
• Molecular Formula: C24H19IN2O3S
• Molecular Weight: 542.40 g/mol
• Exact Mass: 542.02
• IUPAC Name: N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiophene-2-carboxamide
• SMILES: COc1cc(/C=N\NC(=O)c2cccs2)cc(I)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C24H19IN2O3S/c1-29-21-13-16(14-26-27-24(28)22-10-5-11-31-22)12-20(25)23(21)30-15-18-8-4-7-17-6-2-3-9-19(17)18/h2-14H,15H2,1H3,(H,27,28)/b26-14-
• InChIKey: UBLUCDWMRLKFAR-WGARJPEWSA-N
• XLogP: 5.86
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.40
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiophene-2-carboxamide?

The IUPAC name of N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiophene-2-carboxamide (CID 124533288) is N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiophene-2-carboxamide.

What is the SMILES notation for N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiophene-2-carboxamide?

The canonical SMILES for N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiophene-2-carboxamide is COc1cc(/C=N\NC(=O)c2cccs2)cc(I)c1OCc1cccc2ccccc12.

What is the InChIKey of N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiophene-2-carboxamide?

The InChIKey is UBLUCDWMRLKFAR-WGARJPEWSA-N. The full InChI is InChI=1S/C24H19IN2O3S/c1-29-21-13-16(14-26-27-24(28)22-10-5-11-31-22)12-20(25)23(21)30-15-18-8-4-7-17-6-2-3-9-19(17)18/h2-14H,15H2,1H3,(H,27,28)/b26-14-.

What are the key properties of N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiophene-2-carboxamide?

N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiophene-2-carboxamide has a molecular weight of 542.40 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 124533288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).