N-[(E)-[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]naphthalen-2-yl]naphthalen-1-yl]methylideneamino]thiophene-2-carboxamide

C40H38N4O8S2 — CID 177470111

About N-[(E)-[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]naphthalen-2-yl]naphthalen-1-yl]methylideneamino]thiophene-2-carboxamide

N-[(E)-[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]naphthalen-2-yl]naphthalen-1-yl]methylideneamino]thiophene-2-carboxamide (PubChem CID 177470111) has the molecular formula C40H38N4O8S2 and a molecular weight of 766.90 g/mol. Its IUPAC name is N-[(E)-[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]naphthalen-2-yl]naphthalen-1-yl]methylideneamino]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]naphthalen-2-yl]naphthalen-1-yl]methylideneamino]thiophene-2-carboxamide
• PubChem CID: 177470111
• Molecular Formula: C40H38N4O8S2
• Molecular Weight: 766.90 g/mol
• Exact Mass: 766.21
• IUPAC Name: N-[(E)-[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]naphthalen-2-yl]naphthalen-1-yl]methylideneamino]thiophene-2-carboxamide
• SMILES: Cc1cc2c(C(C)C)c(O)c(O)c(/C=N/NC(=O)c3cccs3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/NC(=O)c3cccs3)c2c1O
• InChI: InChI=1S/C40H38N4O8S2/c1-17(2)27-21-13-19(5)29(35(47)31(21)23(33(45)37(27)49)15-41-43-39(51)25-9-7-11-53-25)30-20(6)14-22-28(18(3)4)38(50)34(46)24(32(22)36(30)48)16-42-44-40(52)26-10-8-12-54-26/h7-18,45-50H,1-6H3,(H,43,51)(H,44,52)/b41-15+,42-16+
• InChIKey: ARBAVYQOYOUYJO-LNFQIUESSA-N
• XLogP: 8.41
• TPSA: 204.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	766.90
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 N-[(E)-[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]naphthalen-2-yl]naphthalen-1-yl]methylideneamino]thiophene-2-carboxamide?

The IUPAC name of N-[(E)-[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]naphthalen-2-yl]naphthalen-1-yl]methylideneamino]thiophene-2-carboxamide (CID 177470111) is N-[(E)-[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]naphthalen-2-yl]naphthalen-1-yl]methylideneamino]thiophene-2-carboxamide.

What is the SMILES notation for N-[(E)-[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]naphthalen-2-yl]naphthalen-1-yl]methylideneamino]thiophene-2-carboxamide?

The canonical SMILES for N-[(E)-[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]naphthalen-2-yl]naphthalen-1-yl]methylideneamino]thiophene-2-carboxamide is Cc1cc2c(C(C)C)c(O)c(O)c(/C=N/NC(=O)c3cccs3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/NC(=O)c3cccs3)c2c1O.

What is the InChIKey of N-[(E)-[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]naphthalen-2-yl]naphthalen-1-yl]methylideneamino]thiophene-2-carboxamide?

The InChIKey is ARBAVYQOYOUYJO-LNFQIUESSA-N. The full InChI is InChI=1S/C40H38N4O8S2/c1-17(2)27-21-13-19(5)29(35(47)31(21)23(33(45)37(27)49)15-41-43-39(51)25-9-7-11-53-25)30-20(6)14-22-28(18(3)4)38(50)34(46)24(32(22)36(30)48)16-42-44-40(52)26-10-8-12-54-26/h7-18,45-50H,1-6H3,(H,43,51)(H,44,52)/b41-15+,42-16+.

What are the key properties of N-[(E)-[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]naphthalen-2-yl]naphthalen-1-yl]methylideneamino]thiophene-2-carboxamide?

N-[(E)-[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]naphthalen-2-yl]naphthalen-1-yl]methylideneamino]thiophene-2-carboxamide has a molecular weight of 766.90 g/mol, XLogP of 8.41, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]naphthalen-2-yl]naphthalen-1-yl]methylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 177470111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).