3,6-dichloro-N-[(E)-(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide

C22H16Cl2N2O3S — CID 135822006

About 3,6-dichloro-N-[(E)-(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[(E)-(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 135822006) has the molecular formula C22H16Cl2N2O3S and a molecular weight of 459.35 g/mol. Its IUPAC name is 3,6-dichloro-N-[(E)-(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3,6-dichloro-N-[(E)-(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide
• PubChem CID: 135822006
• Molecular Formula: C22H16Cl2N2O3S
• Molecular Weight: 459.35 g/mol
• Exact Mass: 458.03
• IUPAC Name: 3,6-dichloro-N-[(E)-(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide
• SMILES: O=C(N/N=C/c1c(O)ccc2oc3c(c12)CCCC3)c1sc2cc(Cl)ccc2c1Cl
• InChI: InChI=1S/C22H16Cl2N2O3S/c23-11-5-6-13-18(9-11)30-21(20(13)24)22(28)26-25-10-14-15(27)7-8-17-19(14)12-3-1-2-4-16(12)29-17/h5-10,27H,1-4H2,(H,26,28)/b25-10+
• InChIKey: ZJQUYKBZFYWFCO-KIBLKLHPSA-N
• XLogP: 6.30
• TPSA: 74.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.35
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 3,6-dichloro-N-[(E)-(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3,6-dichloro-N-[(E)-(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide (CID 135822006) is 3,6-dichloro-N-[(E)-(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3,6-dichloro-N-[(E)-(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3,6-dichloro-N-[(E)-(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide is O=C(N/N=C/c1c(O)ccc2oc3c(c12)CCCC3)c1sc2cc(Cl)ccc2c1Cl.

What is the InChIKey of 3,6-dichloro-N-[(E)-(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide?

The InChIKey is ZJQUYKBZFYWFCO-KIBLKLHPSA-N. The full InChI is InChI=1S/C22H16Cl2N2O3S/c23-11-5-6-13-18(9-11)30-21(20(13)24)22(28)26-25-10-14-15(27)7-8-17-19(14)12-3-1-2-4-16(12)29-17/h5-10,27H,1-4H2,(H,26,28)/b25-10+.

What are the key properties of 3,6-dichloro-N-[(E)-(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide?

3,6-dichloro-N-[(E)-(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 459.35 g/mol, XLogP of 6.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dichloro-N-[(E)-(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 135822006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).