5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid

C31H24N4O7S — CID 90432189

IUPAC5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc3cc(C(=O)N(CC(=O)O)Cc4ccc5sc(C(=O)O)cc5c4)ccc3c2)cc1
InChIInChI=1S/C31H24N4O7S/c32-31(33)34-23-7-4-18(5-8-23)30(41)42-24-9-6-19-12-21(3-2-20(19)13-24)28(38)35(16-27(36)37)15-17-1-10-25-22(11-17)14-26(43-25)29(39)40/h1-14H,15-16H2,(H,36,37)(H,39,40)(H4,32,33,34)
InChIKeyWPNJEPKGGQRPTQ-UHFFFAOYSA-N
MW596.62 g/mol
LogP4.60
Rot. Bonds9

About 5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid

5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 90432189) has the molecular formula C31H24N4O7S and a molecular weight of 596.62 g/mol. Its IUPAC name is 5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID90432189
Molecular FormulaC31H24N4O7S
Molecular Weight596.62 g/mol
Exact Mass596.14
IUPAC Name5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc3cc(C(=O)N(CC(=O)O)Cc4ccc5sc(C(=O)O)cc5c4)ccc3c2)cc1
InChIInChI=1S/C31H24N4O7S/c32-31(33)34-23-7-4-18(5-8-23)30(41)42-24-9-6-19-12-21(3-2-20(19)13-24)28(38)35(16-27(36)37)15-17-1-10-25-22(11-17)14-26(43-25)29(39)40/h1-14H,15-16H2,(H,36,37)(H,39,40)(H4,32,33,34)
InChIKeyWPNJEPKGGQRPTQ-UHFFFAOYSA-N
XLogP4.60
TPSA185.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.62
LogP ≤ 54.60
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 5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid (CID 90432189) is 5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc3cc(C(=O)N(CC(=O)O)Cc4ccc5sc(C(=O)O)cc5c4)ccc3c2)cc1.
What is the InChIKey of 5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is WPNJEPKGGQRPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O7S/c32-31(33)34-23-7-4-18(5-8-23)30(41)42-24-9-6-19-12-21(3-2-20(19)13-24)28(38)35(16-27(36)37)15-17-1-10-25-22(11-17)14-26(43-25)29(39)40/h1-14H,15-16H2,(H,36,37)(H,39,40)(H4,32,33,34).
What are the key properties of 5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid?
5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 596.62 g/mol, XLogP of 4.60, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 90432189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).