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

C27H22N4O7S — CID 85469731

IUPAC4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc3cc(C(=O)N(CC(=O)O)Cc4csc(C(=O)O)c4)ccc3c2)cc1
InChIInChI=1S/C27H22N4O7S/c28-27(29)30-20-6-3-16(4-7-20)26(37)38-21-8-5-17-10-19(2-1-18(17)11-21)24(34)31(13-23(32)33)12-15-9-22(25(35)36)39-14-15/h1-11,14H,12-13H2,(H,32,33)(H,35,36)(H4,28,29,30)
InChIKeyONYIZXPISXPFNM-UHFFFAOYSA-N
MW546.56 g/mol
LogP3.45
Rot. Bonds9

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

4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 85469731) has the molecular formula C27H22N4O7S and a molecular weight of 546.56 g/mol. Its IUPAC name is 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID85469731
Molecular FormulaC27H22N4O7S
Molecular Weight546.56 g/mol
Exact Mass546.12
IUPAC Name4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc3cc(C(=O)N(CC(=O)O)Cc4csc(C(=O)O)c4)ccc3c2)cc1
InChIInChI=1S/C27H22N4O7S/c28-27(29)30-20-6-3-16(4-7-20)26(37)38-21-8-5-17-10-19(2-1-18(17)11-21)24(34)31(13-23(32)33)12-15-9-22(25(35)36)39-14-15/h1-11,14H,12-13H2,(H,32,33)(H,35,36)(H4,28,29,30)
InChIKeyONYIZXPISXPFNM-UHFFFAOYSA-N
XLogP3.45
TPSA185.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.56
LogP ≤ 53.45
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-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid (CID 85469731) is 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc3cc(C(=O)N(CC(=O)O)Cc4csc(C(=O)O)c4)ccc3c2)cc1.
What is the InChIKey of 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is ONYIZXPISXPFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O7S/c28-27(29)30-20-6-3-16(4-7-20)26(37)38-21-8-5-17-10-19(2-1-18(17)11-21)24(34)31(13-23(32)33)12-15-9-22(25(35)36)39-14-15/h1-11,14H,12-13H2,(H,32,33)(H,35,36)(H4,28,29,30).
What are the key properties of 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 546.56 g/mol, XLogP of 3.45, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 85469731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).