N-[2-[[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide

C28H23Cl2N3O4S — CID 126162166

About N-[2-[[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide

N-[2-[[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 126162166) has the molecular formula C28H23Cl2N3O4S and a molecular weight of 568.48 g/mol. Its IUPAC name is N-[2-[[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide
• PubChem CID: 126162166
• Molecular Formula: C28H23Cl2N3O4S
• Molecular Weight: 568.48 g/mol
• Exact Mass: 567.08
• IUPAC Name: N-[2-[[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide
• SMILES: CCOc1cc(/C=N\NC(=O)c2ccccc2NC(=O)c2cccs2)ccc1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H23Cl2N3O4S/c1-2-36-25-15-18(10-12-24(25)37-17-19-9-11-21(29)22(30)14-19)16-31-33-27(34)20-6-3-4-7-23(20)32-28(35)26-8-5-13-38-26/h3-16H,2,17H2,1H3,(H,32,35)(H,33,34)/b31-16-
• InChIKey: RIBKQAVVYDPEIR-ACXHZZMFSA-N
• XLogP: 7.05
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.48
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-[[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide (CID 126162166) is N-[2-[[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-[[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-[[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide is CCOc1cc(/C=N\NC(=O)c2ccccc2NC(=O)c2cccs2)ccc1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[2-[[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide?

The InChIKey is RIBKQAVVYDPEIR-ACXHZZMFSA-N. The full InChI is InChI=1S/C28H23Cl2N3O4S/c1-2-36-25-15-18(10-12-24(25)37-17-19-9-11-21(29)22(30)14-19)16-31-33-27(34)20-6-3-4-7-23(20)32-28(35)26-8-5-13-38-26/h3-16H,2,17H2,1H3,(H,32,35)(H,33,34)/b31-16-.

What are the key properties of N-[2-[[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide?

N-[2-[[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 568.48 g/mol, XLogP of 7.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 126162166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).