N-[(E)-[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C27H23N3O5S — CID 136575523

About N-[(E)-[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[(E)-[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 136575523) has the molecular formula C27H23N3O5S and a molecular weight of 501.56 g/mol. Its IUPAC name is N-[(E)-[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• PubChem CID: 136575523
• Molecular Formula: C27H23N3O5S
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.14
• IUPAC Name: N-[(E)-[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• SMILES: O=C(N/N=C/c1c(O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc12)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C27H23N3O5S/c31-25(24-12-17-5-1-4-8-23(17)36-24)29-28-13-20-18-6-2-3-7-19(18)26(32)30(27(20)33)14-16-9-10-21-22(11-16)35-15-34-21/h2-3,6-7,9-13,33H,1,4-5,8,14-15H2,(H,29,31)/b28-13+
• InChIKey: CFWIUJVYNHGASI-XODNFHPESA-N
• XLogP: 4.19
• TPSA: 102.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(E)-[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(E)-[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 136575523) is N-[(E)-[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[(E)-[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[(E)-[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is O=C(N/N=C/c1c(O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc12)c1cc2c(s1)CCCC2.

What is the InChIKey of N-[(E)-[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The InChIKey is CFWIUJVYNHGASI-XODNFHPESA-N. The full InChI is InChI=1S/C27H23N3O5S/c31-25(24-12-17-5-1-4-8-23(17)36-24)29-28-13-20-18-6-2-3-7-19(18)26(32)30(27(20)33)14-16-9-10-21-22(11-16)35-15-34-21/h2-3,6-7,9-13,33H,1,4-5,8,14-15H2,(H,29,31)/b28-13+.

What are the key properties of N-[(E)-[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

N-[(E)-[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 501.56 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 136575523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).