N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C28H23Cl2N3O5S — CID 126392452

About N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 126392452) has the molecular formula C28H23Cl2N3O5S and a molecular weight of 584.48 g/mol. Its IUPAC name is N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 126392452
• Molecular Formula: C28H23Cl2N3O5S
• Molecular Weight: 584.48 g/mol
• Exact Mass: 583.07
• IUPAC Name: N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• SMILES: C=CCc1cc(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc(OCC)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H23Cl2N3O5S/c1-3-5-19-10-18(12-24(37-4-2)27(19)38-16-17-6-8-22(29)23(30)11-17)15-31-32-28(34)26-14-20-13-21(33(35)36)7-9-25(20)39-26/h3,6-15H,1,4-5,16H2,2H3,(H,32,34)/b31-15-
• InChIKey: YEONDNSENBRDRM-BVMLUPFRSA-N
• XLogP: 7.59
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.48
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 126392452) is N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is C=CCc1cc(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc(OCC)c1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The InChIKey is YEONDNSENBRDRM-BVMLUPFRSA-N. The full InChI is InChI=1S/C28H23Cl2N3O5S/c1-3-5-19-10-18(12-24(37-4-2)27(19)38-16-17-6-8-22(29)23(30)11-17)15-31-32-28(34)26-14-20-13-21(33(35)36)7-9-25(20)39-26/h3,6-15H,1,4-5,16H2,2H3,(H,32,34)/b31-15-.

What are the key properties of N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 584.48 g/mol, XLogP of 7.59, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 126392452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).