2-[4-[[[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]-(2-nitroso-2-oxoethyl)amino]methyl]phenyl]acetic acid

C28H23N5O7S — CID 90432753

About 2-[4-[[[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]-(2-nitroso-2-oxoethyl)amino]methyl]phenyl]acetic acid

2-[4-[[[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]-(2-nitroso-2-oxoethyl)amino]methyl]phenyl]acetic acid (PubChem CID 90432753) has the molecular formula C28H23N5O7S and a molecular weight of 573.59 g/mol. Its IUPAC name is 2-[4-[[[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]-(2-nitroso-2-oxoethyl)amino]methyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]-(2-nitroso-2-oxoethyl)amino]methyl]phenyl]acetic acid
• PubChem CID: 90432753
• Molecular Formula: C28H23N5O7S
• Molecular Weight: 573.59 g/mol
• Exact Mass: 573.13
• IUPAC Name: 2-[4-[[[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]-(2-nitroso-2-oxoethyl)amino]methyl]phenyl]acetic acid
• SMILES: NC(N)=Nc1ccc(C(=O)Oc2ccc3c(C(=O)N(CC(=O)N=O)Cc4ccc(CC(=O)O)cc4)csc3c2)cc1
• InChI: InChI=1S/C28H23N5O7S/c29-28(30)31-19-7-5-18(6-8-19)27(38)40-20-9-10-21-22(15-41-23(21)12-20)26(37)33(14-24(34)32-39)13-17-3-1-16(2-4-17)11-25(35)36/h1-10,12,15H,11,13-14H2,(H,35,36)(H4,29,30,31)
• InChIKey: TVCQOGWOBHAXHD-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 194.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.59
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]-(2-nitroso-2-oxoethyl)amino]methyl]phenyl]acetic acid?

The IUPAC name of 2-[4-[[[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]-(2-nitroso-2-oxoethyl)amino]methyl]phenyl]acetic acid (CID 90432753) is 2-[4-[[[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]-(2-nitroso-2-oxoethyl)amino]methyl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[[[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]-(2-nitroso-2-oxoethyl)amino]methyl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[[[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]-(2-nitroso-2-oxoethyl)amino]methyl]phenyl]acetic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc3c(C(=O)N(CC(=O)N=O)Cc4ccc(CC(=O)O)cc4)csc3c2)cc1.

What is the InChIKey of 2-[4-[[[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]-(2-nitroso-2-oxoethyl)amino]methyl]phenyl]acetic acid?

The InChIKey is TVCQOGWOBHAXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O7S/c29-28(30)31-19-7-5-18(6-8-19)27(38)40-20-9-10-21-22(15-41-23(21)12-20)26(37)33(14-24(34)32-39)13-17-3-1-16(2-4-17)11-25(35)36/h1-10,12,15H,11,13-14H2,(H,35,36)(H4,29,30,31).

What are the key properties of 2-[4-[[[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]-(2-nitroso-2-oxoethyl)amino]methyl]phenyl]acetic acid?

2-[4-[[[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]-(2-nitroso-2-oxoethyl)amino]methyl]phenyl]acetic acid has a molecular weight of 573.59 g/mol, XLogP of 3.59, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzothiophene-3-carbonyl]-(2-nitroso-2-oxoethyl)amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 90432753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).