4-[[2-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-hydroxybenzoic acid

C28H24N2O7S — CID 2390037

About 4-[[2-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-hydroxybenzoic acid

4-[[2-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-hydroxybenzoic acid (PubChem CID 2390037) has the molecular formula C28H24N2O7S and a molecular weight of 532.57 g/mol. Its IUPAC name is 4-[[2-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[2-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-hydroxybenzoic acid
• PubChem CID: 2390037
• Molecular Formula: C28H24N2O7S
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.13
• IUPAC Name: 4-[[2-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-hydroxybenzoic acid
• SMILES: CCOC(=O)c1c(-n2c(O)c(/C=N/c3ccc(C(=O)O)c(O)c3)c3ccccc3c2=O)sc2c1CCCC2
• InChI: InChI=1S/C28H24N2O7S/c1-2-37-28(36)23-19-9-5-6-10-22(19)38-26(23)30-24(32)17-8-4-3-7-16(17)20(25(30)33)14-29-15-11-12-18(27(34)35)21(31)13-15/h3-4,7-8,11-14,31,33H,2,5-6,9-10H2,1H3,(H,34,35)/b29-14+
• InChIKey: LKOYTDBPPCIRLM-IPPBACCNSA-N
• XLogP: 4.97
• TPSA: 138.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-hydroxybenzoic acid?

The IUPAC name of 4-[[2-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-hydroxybenzoic acid (CID 2390037) is 4-[[2-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[[2-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[[2-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-hydroxybenzoic acid is CCOC(=O)c1c(-n2c(O)c(/C=N/c3ccc(C(=O)O)c(O)c3)c3ccccc3c2=O)sc2c1CCCC2.

What is the InChIKey of 4-[[2-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-hydroxybenzoic acid?

The InChIKey is LKOYTDBPPCIRLM-IPPBACCNSA-N. The full InChI is InChI=1S/C28H24N2O7S/c1-2-37-28(36)23-19-9-5-6-10-22(19)38-26(23)30-24(32)17-8-4-3-7-16(17)20(25(30)33)14-29-15-11-12-18(27(34)35)21(31)13-15/h3-4,7-8,11-14,31,33H,2,5-6,9-10H2,1H3,(H,34,35)/b29-14+.

What are the key properties of 4-[[2-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-hydroxybenzoic acid?

4-[[2-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-hydroxybenzoic acid has a molecular weight of 532.57 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 2390037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).