4-[[2-carboxyethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid

C28H24N4O7S — CID 90431985

IUPAC4-[[2-carboxyethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc3cc(C(=O)N(CCC(=O)O)Cc4csc(C(=O)O)c4)ccc3c2)cc1
InChIInChI=1S/C28H24N4O7S/c29-28(30)31-21-6-3-17(4-7-21)27(38)39-22-8-5-18-12-20(2-1-19(18)13-22)25(35)32(10-9-24(33)34)14-16-11-23(26(36)37)40-15-16/h1-8,11-13,15H,9-10,14H2,(H,33,34)(H,36,37)(H4,29,30,31)
InChIKeyIAUXKDSIYCQRDS-UHFFFAOYSA-N
MW560.59 g/mol
LogP3.84
Rot. Bonds10

About 4-[[2-carboxyethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid

4-[[2-carboxyethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 90431985) has the molecular formula C28H24N4O7S and a molecular weight of 560.59 g/mol. Its IUPAC name is 4-[[2-carboxyethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-carboxyethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID90431985
Molecular FormulaC28H24N4O7S
Molecular Weight560.59 g/mol
Exact Mass560.14
IUPAC Name4-[[2-carboxyethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc3cc(C(=O)N(CCC(=O)O)Cc4csc(C(=O)O)c4)ccc3c2)cc1
InChIInChI=1S/C28H24N4O7S/c29-28(30)31-21-6-3-17(4-7-21)27(38)39-22-8-5-18-12-20(2-1-19(18)13-22)25(35)32(10-9-24(33)34)14-16-11-23(26(36)37)40-15-16/h1-8,11-13,15H,9-10,14H2,(H,33,34)(H,36,37)(H4,29,30,31)
InChIKeyIAUXKDSIYCQRDS-UHFFFAOYSA-N
XLogP3.84
TPSA185.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.59
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-carboxyethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[[2-carboxyethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid (CID 90431985) is 4-[[2-carboxyethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[2-carboxyethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[[2-carboxyethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc3cc(C(=O)N(CCC(=O)O)Cc4csc(C(=O)O)c4)ccc3c2)cc1.
What is the InChIKey of 4-[[2-carboxyethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is IAUXKDSIYCQRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O7S/c29-28(30)31-21-6-3-17(4-7-21)27(38)39-22-8-5-18-12-20(2-1-19(18)13-22)25(35)32(10-9-24(33)34)14-16-11-23(26(36)37)40-15-16/h1-8,11-13,15H,9-10,14H2,(H,33,34)(H,36,37)(H4,29,30,31).
What are the key properties of 4-[[2-carboxyethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
4-[[2-carboxyethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 560.59 g/mol, XLogP of 3.84, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-carboxyethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 90431985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).