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

C25H21IN2O3S — CID 124533302

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

N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiophene-2-carboxamide (PubChem CID 124533302) has the molecular formula C25H21IN2O3S and a molecular weight of 556.43 g/mol. Its IUPAC name is N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiophene-2-carboxamide
• PubChem CID: 124533302
• Molecular Formula: C25H21IN2O3S
• Molecular Weight: 556.43 g/mol
• Exact Mass: 556.03
• IUPAC Name: N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiophene-2-carboxamide
• SMILES: CCOc1cc(/C=N\NC(=O)c2cccs2)cc(I)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C25H21IN2O3S/c1-2-30-22-14-17(15-27-28-25(29)23-11-6-12-32-23)13-21(26)24(22)31-16-19-9-5-8-18-7-3-4-10-20(18)19/h3-15H,2,16H2,1H3,(H,28,29)/b27-15-
• InChIKey: XMRCFGFCFAAYGK-DICXZTSXSA-N
• XLogP: 6.25
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.43
LogP ≤ 5	6.25
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-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiophene-2-carboxamide?

The IUPAC name of N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiophene-2-carboxamide (CID 124533302) is N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiophene-2-carboxamide.

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

The canonical SMILES for N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiophene-2-carboxamide is CCOc1cc(/C=N\NC(=O)c2cccs2)cc(I)c1OCc1cccc2ccccc12.

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

The InChIKey is XMRCFGFCFAAYGK-DICXZTSXSA-N. The full InChI is InChI=1S/C25H21IN2O3S/c1-2-30-22-14-17(15-27-28-25(29)23-11-6-12-32-23)13-21(26)24(22)31-16-19-9-5-8-18-7-3-4-10-20(18)19/h3-15H,2,16H2,1H3,(H,28,29)/b27-15-.

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

N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiophene-2-carboxamide has a molecular weight of 556.43 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 124533302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).