4-[[[6-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxynaphthalene-1-carbonyl]-(carboxymethyl)amino]methyl]thiophene-2-carboxylic acid

C27H23N5O7S — CID 90431980

IUPAC4-[[[6-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxynaphthalene-1-carbonyl]-(carboxymethyl)amino]methyl]thiophene-2-carboxylic acid
SMILESNN/C(N)=N/c1ccc(C(=O)Oc2ccc3c(C(=O)N(CC(=O)O)Cc4csc(C(=O)O)c4)cccc3c2)cc1
InChIInChI=1S/C27H23N5O7S/c28-27(31-29)30-18-6-4-16(5-7-18)26(38)39-19-8-9-20-17(11-19)2-1-3-21(20)24(35)32(13-23(33)34)12-15-10-22(25(36)37)40-14-15/h1-11,14H,12-13,29H2,(H,33,34)(H,36,37)(H3,28,30,31)
InChIKeyGAKRHIGIYAFBIK-UHFFFAOYSA-N
MW561.58 g/mol
LogP2.96
Rot. Bonds9

About 4-[[[6-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxynaphthalene-1-carbonyl]-(carboxymethyl)amino]methyl]thiophene-2-carboxylic acid

4-[[[6-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxynaphthalene-1-carbonyl]-(carboxymethyl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 90431980) has the molecular formula C27H23N5O7S and a molecular weight of 561.58 g/mol. Its IUPAC name is 4-[[[6-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxynaphthalene-1-carbonyl]-(carboxymethyl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[[6-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxynaphthalene-1-carbonyl]-(carboxymethyl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID90431980
Molecular FormulaC27H23N5O7S
Molecular Weight561.58 g/mol
Exact Mass561.13
IUPAC Name4-[[[6-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxynaphthalene-1-carbonyl]-(carboxymethyl)amino]methyl]thiophene-2-carboxylic acid
SMILESNN/C(N)=N/c1ccc(C(=O)Oc2ccc3c(C(=O)N(CC(=O)O)Cc4csc(C(=O)O)c4)cccc3c2)cc1
InChIInChI=1S/C27H23N5O7S/c28-27(31-29)30-18-6-4-16(5-7-18)26(38)39-19-8-9-20-17(11-19)2-1-3-21(20)24(35)32(13-23(33)34)12-15-10-22(25(36)37)40-14-15/h1-11,14H,12-13,29H2,(H,33,34)(H,36,37)(H3,28,30,31)
InChIKeyGAKRHIGIYAFBIK-UHFFFAOYSA-N
XLogP2.96
TPSA197.64 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.58
LogP ≤ 52.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxynaphthalene-1-carbonyl]-(carboxymethyl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[[[6-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxynaphthalene-1-carbonyl]-(carboxymethyl)amino]methyl]thiophene-2-carboxylic acid (CID 90431980) is 4-[[[6-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxynaphthalene-1-carbonyl]-(carboxymethyl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[[6-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxynaphthalene-1-carbonyl]-(carboxymethyl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[[[6-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxynaphthalene-1-carbonyl]-(carboxymethyl)amino]methyl]thiophene-2-carboxylic acid is NN/C(N)=N/c1ccc(C(=O)Oc2ccc3c(C(=O)N(CC(=O)O)Cc4csc(C(=O)O)c4)cccc3c2)cc1.
What is the InChIKey of 4-[[[6-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxynaphthalene-1-carbonyl]-(carboxymethyl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is GAKRHIGIYAFBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O7S/c28-27(31-29)30-18-6-4-16(5-7-18)26(38)39-19-8-9-20-17(11-19)2-1-3-21(20)24(35)32(13-23(33)34)12-15-10-22(25(36)37)40-14-15/h1-11,14H,12-13,29H2,(H,33,34)(H,36,37)(H3,28,30,31).
What are the key properties of 4-[[[6-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxynaphthalene-1-carbonyl]-(carboxymethyl)amino]methyl]thiophene-2-carboxylic acid?
4-[[[6-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxynaphthalene-1-carbonyl]-(carboxymethyl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 561.58 g/mol, XLogP of 2.96, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxynaphthalene-1-carbonyl]-(carboxymethyl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 90431980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).