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

C26H21N5O7S — CID 71516624

IUPAC4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc3nc(C(=O)N(CC(=O)O)Cc4csc(C(=O)O)c4)ccc3c2)cc1
InChIInChI=1S/C26H21N5O7S/c27-26(28)29-17-4-1-15(2-5-17)25(37)38-18-6-8-19-16(10-18)3-7-20(30-19)23(34)31(12-22(32)33)11-14-9-21(24(35)36)39-13-14/h1-10,13H,11-12H2,(H,32,33)(H,35,36)(H4,27,28,29)
InChIKeyDAIBADVQGWIEFB-UHFFFAOYSA-N
MW547.55 g/mol
LogP2.85
Rot. Bonds9

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

4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 71516624) has the molecular formula C26H21N5O7S and a molecular weight of 547.55 g/mol. Its IUPAC name is 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID71516624
Molecular FormulaC26H21N5O7S
Molecular Weight547.55 g/mol
Exact Mass547.12
IUPAC Name4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc3nc(C(=O)N(CC(=O)O)Cc4csc(C(=O)O)c4)ccc3c2)cc1
InChIInChI=1S/C26H21N5O7S/c27-26(28)29-17-4-1-15(2-5-17)25(37)38-18-6-8-19-16(10-18)3-7-20(30-19)23(34)31(12-22(32)33)11-14-9-21(24(35)36)39-13-14/h1-10,13H,11-12H2,(H,32,33)(H,35,36)(H4,27,28,29)
InChIKeyDAIBADVQGWIEFB-UHFFFAOYSA-N
XLogP2.85
TPSA198.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.55
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid (CID 71516624) is 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc3nc(C(=O)N(CC(=O)O)Cc4csc(C(=O)O)c4)ccc3c2)cc1.
What is the InChIKey of 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is DAIBADVQGWIEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O7S/c27-26(28)29-17-4-1-15(2-5-17)25(37)38-18-6-8-19-16(10-18)3-7-20(30-19)23(34)31(12-22(32)33)11-14-9-21(24(35)36)39-13-14/h1-10,13H,11-12H2,(H,32,33)(H,35,36)(H4,27,28,29).
What are the key properties of 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 547.55 g/mol, XLogP of 2.85, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 71516624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).